methyl 6-(pyrrolidin-1-yl)pyridine-3-carboxylate

• ChemBase ID: 90135
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: n1cc(ccc1N1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(nc1)N1CCCC1
• InChI: InChI=1S/C11H14N2O2/c1-15-11(14)9-4-5-10(12-8-9)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: OWOKTZZFJFFUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(pyrrolidin-1-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(pyrrolidin-1-yl)pyridine-3-carboxylate
• Synonyms: methyl 6-(1-pyrrolidinyl)nicotinate; Methyl 6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid; Methyl 6-(pyrrolidin-1-yl)nicotinate

Database IDs

• CAS Number: 210963-94-3
• MDL Number: MFCD05664433
• PubChem SID: 162076990
• PubChem CID: 2794748

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8251907
• LogD (pH = 7.4): 1.8667903
• Log P: 1.8673493
• Molar Refractivity: 58.2095 cm^3
• Polarizability: 21.638302 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%