2-amino-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile

• ChemBase ID: 283387
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n1c(c(C#N)cc2c1CCC2)N
• Canonical SMILES: N#Cc1cc2CCCc2nc1N
• InChI: InChI=1S/C9H9N3/c10-5-7-4-6-2-1-3-8(6)12-9(7)11/h4H,1-3H2,(H2,11,12)
• InChIKey: CTDPUYLXSONORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile
• Synonyms: 2-amino-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD13179060
• PubChem SID: 180668918
• PubChem CID: 12377259

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2445394
• LogD (pH = 7.4): 1.25862
• Log P: 1.2588027
• Molar Refractivity: 47.094 cm^3
• Polarizability: 17.042316 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.05

Product Information

• Purity: 95%