5-chloro-2-(pyridin-3-ylmethoxy)benzoic acid

• ChemBase ID: 279776
• Molecular Formular: C13H10ClNO3
• Molecular Mass: 263.6764
• Monoisotopic Mass: 263.03492087
• SMILES: c1(C(=O)O)c(OCc2cnccc2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)OCc1cccnc1
• InChI: InChI=1S/C13H10ClNO3/c14-10-3-4-12(11(6-10)13(16)17)18-8-9-2-1-5-15-7-9/h1-7H,8H2,(H,16,17)
• InChIKey: VHWFNMXJVSWHMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(pyridin-3-ylmethoxy)benzoic acid
• IUPAC Traditional name: 5-chloro-2-(pyridin-3-ylmethoxy)benzoic acid
• Synonyms: 5-chloro-2-(pyridin-3-ylmethoxy)benzoic acid

Database IDs

• MDL Number: MFCD08444889
• PubChem SID: 164335686
• PubChem CID: 16228321

CALCULATED PROPERTIES

• Acid pKa: 3.4848158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8330504
• LogD (pH = 7.4): -0.6742507
• Log P: 1.5795094
• Molar Refractivity: 67.0379 cm^3
• Polarizability: 25.769007 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.617

Product Information

• Purity: 95%