2-Amino-4-methylphenol - ≥98% , CAS No.95-84-1

CAS: 95-84-1 Cat. No.: A107257 Molecular Weight: 123.15 Beilstein Registry Number: 606494 EC Number: 202-457-3

GRADE & PURITY ≥98%

Synonyms

2-Amino-4-cresol | MLS002454361 | W-100153 | 1-HYDROXY-2-AMINO-4-METHYLBENZENE | AKOS000345514 | 3-Amino-4-hydroxytoluene | STL115535 | KUC106693N | Z394651082 | DTXSID4024488 | 1-amino-2-hydroxy-5-methylbenzene | 6-Hydroxy-m-toluidine | DB04533 | HMS3039

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

2-Amino-4-methylphenol is the major sensitizer in contact allergy to Disperse Yellow 3. It reacts with acetylacetone in absolute ethanol to yield 4-(2-hydroxy-5-methylphenyl)imino-2-pentanone. It was converted to dihydrophenoxazinone by purified human hemoglobin.

Specifications

Synonyms

2-Amino-4-cresol | MLS002454361 | W-100153 | 1-HYDROXY-2-AMINO-4-METHYLBENZENE | AKOS000345514 | 3-Amino-4-hydroxytoluene | STL115535 | KUC106693N | Z394651082 | DTXSID4024488 | 1-amino-2-hydroxy-5-methylbenzene | 6-Hydroxy-m-toluidine | DB04533 | HMS3039

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180364
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180364
• Canonical Smiles: CC1=CC(=C(C=C1)O)N
• IUPAC Name: 2-amino-4-methylphenol
• InChIKey: ZMXYNJXDULEQCK-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3
• Isomeric SMILES: CC1=CC(=C(C=C1)O)N
• WGK Germany: 3
• RTECS: SJ6078000
• UN Number: 2512
• Packing Group: III
• Molecular Weight: 123.15
• Beilstein: 606494
• Reaxy-Rn: 606494
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606494&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Para cresols
• Alternative Parents: o-Aminophenols Aniline and substituted anilines Aminotoluenes 1-hydroxy-2-unsubstituted benzenoids Primary amines Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminophenol - O-aminophenol - P-cresol - Aminotoluene - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Amine - Hydrocarbon derivative - Primary amine - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as para cresols. These are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.
• External Descriptors: a small molecule

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

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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AR Tclin Androgen Receptor (11781 Activities)

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VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

Discover Target: AHR

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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Lymphoblastoid cell (5959 Activities)

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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L1210 (27553 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: air sensitive
• Melt Point(°C): 137°C
• Molecular Weight: 123.150 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 123.068 Da
• Monoisotopic Mass: 123.068 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 94.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Kun Hu, Pei Chen, Qiang Weng, Dingqian Shi, Ran Chen, Xinbing Chen, Zhongwei An.  (2015)  Preparation and properties of lateral monofluoro-substituted benzoxazole-based mesogenic compounds.  LIQUID CRYSTALS,      [PMID:] [10.1080/02678292.2015.1069412]

2. Kun Hu, Pei Chen, Qiang Weng, Dingqian Shi, Ran Chen, Xinbing Chen, Zhongwei An.  (2015)  Improved mesophase stability of benzoxazole derivatives via dipole moment modification.  LIQUID CRYSTALS,      [PMID:] [10.1080/02678292.2015.1084656]

3. Pei Chen, Yiwei Xu, Weisong Du, Guangping Zhang, Xinbing Chen, Zhongwei An.  (2014)  New Mesogenic Compounds Containing a Terminal-Substituted Benzoxazole Unit.  MOLECULAR CRYSTALS AND LIQUID CRYSTALS,      [PMID:] [10.1080/15421406.2013.837997]

4. Yiwei Xu, Xinbing Chen, Fengqi Zhao, Xuezhong Fan, Pei Chen, Zhongwei An.  (2013)  Synthesis and properties of substituted benzoxazole-terminated liquid crystals.  LIQUID CRYSTALS,      [PMID:] [10.1080/02678292.2012.735709]