3-(4-Chlorophenoxy)-1,2-propanediol - ≥99% , CAS No.104-29-0

CAS: 104-29-0 Cat. No.: C131938 Peso molecular: 202.63 Número EC: 203-192-6

GRADE & PURITY ≥99%

Synonyms

DTXCID5028954 | NCGC00160584-01 | SR-01000944964-1 | CHLORPHENESIN [WHO-DD] | Chlorphenesine (INN-French) | Z995094004 | D71194 | DTXSID0049028 | 3-(4-chlorophenoxy)propane-1,2-diol | CHLORPHENESIN (MART.) | Maybridge1_000170 | MixCom1_000324 | 3-p-Chloro

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

3-(4-Chlorophenoxy)-1,2-propanediol is an antigen-associated immunosuppressant that inhibits IgE-mediated histamine release. 3-(4-Chlorophenoxy)-1,2-propanediol is also used as an antimycotic agent.
An antigen-associated immunosuppressant

It inhibits IgE-mediated histamine release. 3-(4-Chlorophenoxy)-1,2-propanediol is also used as an antimycotic agent. It is a centrally acting muscle relaxant.

Specifications

Sinónimos

DTXCID5028954 | NCGC00160584-01 | SR-01000944964-1 | CHLORPHENESIN [WHO-DD] | Chlorphenesine (INN-French) | Z995094004 | D71194 | DTXSID0049028 | 3-(4-chlorophenoxy)propane-1, 2-diol | CHLORPHENESIN (MART.) | Maybridge1_000170 | MixCom1_000324 | 3-p-Chloro

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Tipo de acción

INHIBITOR

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 504751430
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751430
• Sonrisas canónicas: C1=CC(=CC=C1OCC(CO)O)Cl
• IUPAC Name: 3-(4-chlorophenoxy)propane-1,2-diol
• InChIKey: MXOAEAUPQDYUQM-UHFFFAOYSA-N
• INCHI: 1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2
• Isómeros SMILES: C1=CC(=CC=C1OCC(CO)O)Cl
• Peso molecular: 202.63
• Reaxy-Rn: 2210845
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2210845&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Chlorobenzenes Alkyl aryl ethers Aryl chlorides Secondary alcohols 1,2-diols Primary alcohols Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - 1,2-diol - Secondary alcohol - Ether - Organic oxygen compound - Organooxygen compound - Organochloride - Organohalogen compound - Alcohol - Primary alcohol - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• External Descriptors: propane-1,2-diols - monochlorobenzenes - glycol

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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GRIN1 Tclin Glutamate (NMDA) receptor subunit zeta 1 (122 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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SLC29A1 Tclin Equilibrative nucleoside transporter 1 (1711 Activities)

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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)

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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

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CHRNA4 Tclin Neuronal acetylcholine receptor protein alpha-4 subunit (1265 Activities)

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MC3R Tchem Melanocortin receptor 3 (5659 Activities)

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Objetivos asociados (no humanos)

Mc4r Melanocortin receptor 4 (1205 Activities)

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Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

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Pde4d Phosphodiesterase 4D (4 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Trichophyton mentagrophytes (4846 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in water.
• Sensibilidad: Air Sensitive
• Rotación específica [α]: +3.0 to +5.0 deg(C=1, H2O)
• Punto de ebullición (°C): 208 °C/4 mmHg
• Punto de fusión (°C): 80 °C
• Peso molecular: 202.630 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 202.04 Da
• Monoisotopic Mass: 202.04 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 135.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Zhenjia Chen, Luyao Zhao, Zhuoting Zhang, Jing Wu, Lixin Zhang, Xu Jing, Xiaowen Wang.  (2023)  Dispersive liquid‒liquid microextraction combined with enzyme-linked immunosorbent assay for the analysis of chlorpyrifos in cereal samples.  TALANTA,      [PMID:37329751] [10.1016/j.talanta.2023.124802]

2. Gu Jianbo, Wang Xiang, Xu Chengze, Feng Xiangyang, Zhang Siyuan.  (2023)  Polythiourethane composite film with high transparency, high refractive index and low dispersion containing ZnS nanoparticle via thiol-ene click chemistry.  MACROMOLECULAR RESEARCH,  31  (6): (603-613).  [PMID:] [10.1007/s13233-023-00144-7]

3. Han Kyoung-Moon, Woo In Suk, Park Chae Gyeong, Kim You Kyung, Yang Yoon Ji, Park Bo Reum, Choi Jang Duck, Son Kyung Hun.  (2024)  Simultaneous Analytical Method for Various Paraben and Alcohol Preservatives in Supposedly Natural and Organic Cosmetics by Off-line SPE–UHPLC–DAD and LC–MS/MS.  CHROMATOGRAPHIA,      [PMID:] [10.1007/s10337-024-04362-8]