4-(3-amino-2-oxopiperidin-1-yl)benzonitrile

• ChemBase ID: 248694
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: N1(C(=O)C(N)CCC1)c1ccc(C#N)cc1
• Canonical SMILES: NC1CCCN(C1=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C12H13N3O/c13-8-9-3-5-10(6-4-9)15-7-1-2-11(14)12(15)16/h3-6,11H,1-2,7,14H2
• InChIKey: GEUQEZOZOARJDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-amino-2-oxopiperidin-1-yl)benzonitrile
• IUPAC Traditional name: 4-(3-amino-2-oxopiperidin-1-yl)benzonitrile
• Synonyms: 4-(3-amino-2-oxopiperidin-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD19679250
• PubChem SID: 164304604
• PubChem CID: 64237484

CALCULATED PROPERTIES

• Acid pKa: 18.219685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9571066
• LogD (pH = 7.4): -0.2975284
• Log P: 0.6247423
• Molar Refractivity: 60.4045 cm^3
• Polarizability: 23.357195 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.048

Product Information

• Purity: 95%