1-(6-aminopyridin-3-yl)pyrrolidin-2-one

• ChemBase ID: 241163
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: N1(C(=O)CCC1)c1cnc(N)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(nc1)N
• InChI: InChI=1S/C9H11N3O/c10-8-4-3-7(6-11-8)12-5-1-2-9(12)13/h3-4,6H,1-2,5H2,(H2,10,11)
• InChIKey: CTPYSIBFHAXDIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-aminopyridin-3-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(6-aminopyridin-3-yl)pyrrolidin-2-one
• Synonyms: 1-(6-aminopyridin-3-yl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD18306528
• PubChem SID: 164297073
• PubChem CID: 59216515

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62788934
• LogD (pH = 7.4): -0.16169533
• Log P: -0.15011564
• Molar Refractivity: 49.7892 cm^3
• Polarizability: 18.414137 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.278

Product Information

• Purity: 95%