4-Methoxy-benzoic acid

ID: ALA21932

Chembl Id: CHEMBL21932

Cas Number: 100-09-4

PubChem CID: 7478

Product Number: M104367

Max Phase: Preclinical

Molecular Formula: C8H8O3

Molecular Weight: 152.15

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 4-Methoxy-Benzoic Acid | 4-Methoxybenzoate | 4-Methoxybenzoic Acid | P-Methoxybenzoic Acid | 4-METHOXYBENZOIC ACID|p-Anisic acid|100-09-4|ANISIC ACID|p-Methoxybenzoic acid|Draconic acid|4-Anisic acid|Benzoic acid, 4-methoxy-|ANISIC ACID, PARA|para-anisic acid|Anisic acid, p-isomer|1335-08-6|P-Methoxy Benzoic Acid|Kyselina 4-methoxybenzoova|4-methoxy-benzoic acid|4-Methoxy benzoic acid|UNII-4SB6Y7DMM3|EINECS 202-818-5|4SB6Y7DMM3|MFCD00002542|NSC 32742|BRN 0508910|CHEBI:40813|AI3-00893|MethoxybenzShow More⌵

Synonyms from Alternative Forms(1): Sodium 4-Methoxybenzoate

Canonical SMILES:  COc1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)

Standard InChI Key:  ZEYHEAKUIGZSGI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA21932

   p-ANISIC ACID

2. Alternative Forms:

   

   ALA21932

   Sodium anisate

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 152.15

Molecular Weight (Monoisotopic): 152.0473

AlogP: 1.39

#Rotatable Bonds: 2

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.37

CX Basic pKa: ┄

CX LogP: 1.47

CX LogD: -1.44

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.70

Np Likeness Score: -0.17

References

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13. Kashima Y, Miyazawa M..  (2013)  Synthesis, antioxidant capacity, and structure-activity relationships of tri-O-methylnorbergenin analogues on tyrosinase inhibition.,  23  (24): [PMID:24268551] [10.1016/j.bmcl.2013.10.066]

14. Ju Y, He L, Zhou Y, Yang T, Sun K, Song R, Yang Y, Li C, Sang Z, Bao R, Luo Y..  (2020)  Discovery of Novel Peptidomimetic Boronate ClpP Inhibitors with Noncanonical Enzyme Mechanism as Potent Virulence Blockers in Vitro and in Vivo.,  63  (6): [PMID:32031798] [10.1021/acs.jmedchem.9b01746]

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Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data