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

• ChemBase ID: 270532
• Molecular Formular: C9H8ClNO3
• Molecular Mass: 213.61772
• Monoisotopic Mass: 213.0192708
• SMILES: c1(cc2nc(ccc2o1)C)C(=O)O.Cl
• Canonical SMILES: Cc1ccc2c(n1)cc(o2)C(=O)O.Cl
• InChI: InChI=1S/C9H7NO3.ClH/c1-5-2-3-7-6(10-5)4-8(13-7)9(11)12;/h2-4H,1H3,(H,11,12);1H
• InChIKey: LADTXKMLMKDJSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11519398
• PubChem SID: 164326442
• PubChem CID: 12421989

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

• Hydrophobicity(logP): 1.965

Product Information

• Purity: 95%