5-methylfuro[3,2-b]pyridine-2-carboxylic acid

• ChemBase ID: 116445
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c1(cc2nc(ccc2o1)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(n1)cc(o2)C(=O)O
• InChI: InChI=1S/C9H7NO3/c1-5-2-3-7-6(10-5)4-8(13-7)9(11)12/h2-4H,1H3,(H,11,12)
• InChIKey: NQHUVFJSRPKVPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylfuro[3,2-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-methylfuro[3,2-b]pyridine-2-carboxylic acid
• Synonyms: 5-Methylfuro[3,2-b]pyridine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD11519398
• PubChem SID: 162101531
• PubChem CID: 12421988

CALCULATED PROPERTIES

• Acid pKa: 2.7793407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3458841
• LogD (pH = 7.4): -2.4492455
• Log P: 0.4098787
• Molar Refractivity: 44.0954 cm^3
• Polarizability: 17.929081 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.536

Product Information

• Purity: 95+%
• Salt Data: HCl