methyl furo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 88646
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: n1c2c(ccc1)cc(o2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(o1)nccc2
• InChI: InChI=1S/C9H7NO3/c1-12-9(11)7-5-6-3-2-4-10-8(6)13-7/h2-5H,1H3
• InChIKey: JPXVCZKRDSLJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl furo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl furo[2,3-b]pyridine-2-carboxylate
• Synonyms: 2-(Methoxycarbonyl)furo[2,3-b]pyridine; Methyl 7-azabenzo[b]furan-2-carboxylate; Methyl furo[2,3-b]pyridine-2-carboxylate

Database IDs

• CAS Number: 1027511-36-9
• MDL Number: MFCD10574903
• PubChem SID: 162075567
• PubChem CID: 45073322

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2056355
• LogD (pH = 7.4): 1.2056369
• Log P: 1.205637
• Molar Refractivity: 44.5976 cm^3
• Polarizability: 17.603836 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92°C

Safety Information

• Storage Warning: Harmful/Irritant