2-[(pyridin-3-yloxy)methyl]benzoic acid

• ChemBase ID: 50295
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: C(=O)(c1c(COc2cnccc2)cccc1)O
• Canonical SMILES: OC(=O)c1ccccc1COc1cccnc1
• InChI: InChI=1S/C13H11NO3/c15-13(16)12-6-2-1-4-10(12)9-17-11-5-3-7-14-8-11/h1-8H,9H2,(H,15,16)
• InChIKey: RQKQMTIIYQABDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-3-yloxy)methyl]benzoic acid
• IUPAC Traditional name: 2-[(pyridin-3-yloxy)methyl]benzoic acid
• Synonyms: 2-[(3-Pyridinyloxy)methyl]benzoic acid

Database IDs

• MDL Number: MFCD13562912
• PubChem SID: 162055058
• PubChem CID: 53408823

CALCULATED PROPERTIES

• Acid pKa: 3.6766315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35327646
• LogD (pH = 7.4): -1.2096572
• Log P: 1.0327781
• Molar Refractivity: 62.2331 cm^3
• Polarizability: 23.86716 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false