methyl 6-(1H-pyrrol-1-yl)pyridine-3-carboxylate

• ChemBase ID: 41496
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(c2ncc(C(=O)OC)cc2)cccc1
• Canonical SMILES: COC(=O)c1ccc(nc1)n1cccc1
• InChI: InChI=1S/C11H10N2O2/c1-15-11(14)9-4-5-10(12-8-9)13-6-2-3-7-13/h2-8H,1H3
• InChIKey: YWPDUWLRKKEHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(1H-pyrrol-1-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(pyrrol-1-yl)pyridine-3-carboxylate
• Synonyms: Methyl 6-(1H-pyrrol-1-yl)nicotinate

Database IDs

• MDL Number: MFCD04973730
• PubChem SID: 162046259
• PubChem CID: 2763986

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0952988
• LogD (pH = 7.4): 2.0960898
• Log P: 2.0961
• Molar Refractivity: 65.9923 cm^3
• Polarizability: 21.167526 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 129 °C; 125-129°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%