5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid

• ChemBase ID: 4959
• Molecular Formular: C12H9ClO3
• Molecular Mass: 236.65106
• Monoisotopic Mass: 236.02402183
• SMILES: O=C(O)c1oc(cc1)Cc1ccccc1Cl
• Canonical SMILES: Clc1ccccc1Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H9ClO3/c13-10-4-2-1-3-8(10)7-9-5-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15)
• InChIKey: YRUPEIZURHOLHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid
• Synonyms: 5-(2-CHLOROBENZYL)-2-FUROIC ACID

Database IDs

• PubChem SID: 99443779; 160968391
• PubChem CID: 14163672

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1496153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.82653147
• LogD (pH = 7.4): -0.30288473
• Log P: 3.1510077
• Molar Refractivity: 60.2786 cm^3
• Polarizability: 22.803072 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.64
• LOG S: -3.74
• Solubility (Water): 4.33e-02 g/l

DETAILS

DrugBank - DB07308

Drug information: experimental