Methyl Terephthalaldehydate - Moligand™,≥98%(GC) , CAS No.1571-08-0

CAS: 1571-08-0 Cat. No.: M157838 Molecular Weight: 164.16 Beilstein Registry Number: 775895 EC Number: 216-385-5

GRADE & PURITY Moligand™, ≥98%(GC)

Synonyms

FT-0633673 | 4-Carbmethoxybenzaldehyde | HSDB 5842 | p-Formylbenzoic acid methyl ester | p-Methoxycarbonylbenzaldehyde | 4-methoxycarbonylbenzaldehyde | SMR001252203 | CAS-1571-08-0 | Methyl benzaldehyde-4-carboxylate | Methyl 4-formylbezoate | EN300-1545

Storage

Protected from light,Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Specifications

Synonyms

FT-0633673 | 4-Carbmethoxybenzaldehyde | HSDB 5842 | p-Formylbenzoic acid methyl ester | p-Methoxycarbonylbenzaldehyde | 4-methoxycarbonylbenzaldehyde | SMR001252203 | CAS-1571-08-0 | Methyl benzaldehyde-4-carboxylate | Methyl 4-formylbezoate | EN300-1545

Specifications & Purity

Moligand™, ≥98%(GC)

Storage

Protected from light, Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Grade

Moligand™

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488182095
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182095
• Canonical Smiles: COC(=O)C1=CC=C(C=C1)C=O
• IUPAC Name: methyl 4-formylbenzoate
• InChIKey: FEIOASZZURHTHB-UHFFFAOYSA-N
• INCHI: 1S/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)C=O
• WGK Germany: 2
• Molecular Weight: 164.16
• Beilstein: 775895
• Reaxy-Rn: 775895
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=775895&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Benzaldehydes Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Benzaldehyde - Aryl-aldehyde - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: Not available

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)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water. Solubility in Methanol almost transparency
• Sensitivity: Air sensitive；Light sensitive
• Flash Point(°F): 262.4 °F
• Flash Point(°C): 128 °C
• Boil Point(°C): 265°C
• Melt Point(°C): 59-63 °C
• Molecular Weight: 164.160 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 164.047 Da
• Monoisotopic Mass: 164.047 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• 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

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