3-(aminomethyl)-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase ID: 274239
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)CN
• Canonical SMILES: NCc1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C9H12N2O/c10-5-7-4-6-2-1-3-8(6)11-9(7)12/h4H,1-3,5,10H2,(H,11,12)
• InChIKey: ACEPGLSYFIHKNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC Traditional name: 3-(aminomethyl)-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• Synonyms: 3-(aminomethyl)-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

Database IDs

• MDL Number: MFCD16070493
• PubChem SID: 164330149
• PubChem CID: 52190599

CALCULATED PROPERTIES

• Acid pKa: 11.623212
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.208565
• LogD (pH = 7.4): -1.6389499
• Log P: -0.4710101
• Molar Refractivity: 48.6575 cm^3
• Polarizability: 18.100092 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.607

Product Information

• Purity: 95%