methyl 5-bromofuro[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 88647
• Molecular Formular: C9H6BrNO3
• Molecular Mass: 256.05284
• Monoisotopic Mass: 254.95310506
• SMILES: n1c2c(cc(c1)Br)cc(o2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(o1)ncc(c2)Br
• InChI: InChI=1S/C9H6BrNO3/c1-13-9(12)7-3-5-2-6(10)4-11-8(5)14-7/h2-4H,1H3
• InChIKey: VGBZSSLEHHHGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromofuro[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-bromofuro[2,3-b]pyridine-2-carboxylate
• Synonyms: 5-Bromo-2-(methoxycarbonyl)furo[2,3-b]pyridine; Methyl 5-bromofuro[2,3-b]pyridine-2-carboxylate

Database IDs

• CAS Number: 1083196-29-5
• PubChem SID: 162075568
• PubChem CID: 45356736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9743896
• LogD (pH = 7.4): 1.9743896
• Log P: 1.9743896
• Molar Refractivity: 52.2204 cm^3
• Polarizability: 20.552828 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant