2-(3-chloro-4-propoxyphenyl)acetic acid

• ChemBase ID: 2490
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: Clc1cc(ccc1OCCC)CC(=O)O
• Canonical SMILES: CCCOc1ccc(cc1Cl)CC(=O)O
• InChI: InChI=1S/C11H13ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)
• InChIKey: QEJHPAGTOOIBFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-propoxyphenyl)acetic acid
• IUPAC Traditional name: (3-chloro-4-propoxyphenyl)acetic acid
• Synonyms: (3-Chloro-4-Propoxy-Phenyl)-Acetic Acid

Database IDs

• PubChem SID: 46504580; 160965940
• PubChem CID: 2084

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.691543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1297212
• LogD (pH = 7.4): -0.37216285
• Log P: 2.936698
• Molar Refractivity: 57.9062 cm^3
• Polarizability: 22.6481 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.21
• LOG S: -3.0
• Solubility (Water): 2.27e-01 g/l

DETAILS

DrugBank - DB02773

Drug information: experimental