6-(benzyloxy)pyridine-2-carboxylic acid

• ChemBase ID: 287844
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: O=C(c1nc(OCc2ccccc2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(n1)OCc1ccccc1
• InChI: InChI=1S/C13H11NO3/c15-13(16)11-7-4-8-12(14-11)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)
• InChIKey: VCQAXRMOPNGIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(benzyloxy)pyridine-2-carboxylic acid
• Synonyms: 6-(Benzyloxy)pyridine-2-carboxylic acid

Database IDs

• CAS Number: 149744-21-8
• PubChem SID: 180673375
• PubChem CID: 51063760

CALCULATED PROPERTIES

• Acid pKa: 3.7240944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0295401
• LogD (pH = 7.4): -0.39450094
• Log P: 2.960266
• Molar Refractivity: 62.1746 cm^3
• Polarizability: 23.879475 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%