2-amino-2-(pyridin-3-yl)acetonitrile

• ChemBase ID: 255057
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: N#CC(c1cnccc1)N
• Canonical SMILES: N#CC(c1cccnc1)N
• InChI: InChI=1S/C7H7N3/c8-4-7(9)6-2-1-3-10-5-6/h1-3,5,7H,9H2
• InChIKey: SGCPBVKKDRXBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(pyridin-3-yl)acetonitrile
• IUPAC Traditional name: 2-amino-2-(pyridin-3-yl)acetonitrile
• Synonyms: amino(pyridin-3-yl)acetonitrile

Database IDs

• CAS Number: 131988-63-1
• MDL Number: MFCD09042089
• PubChem SID: 164310967
• PubChem CID: 15180125

CALCULATED PROPERTIES

• Acid pKa: 14.69984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7736244
• LogD (pH = 7.4): -0.37903866
• Log P: -0.3707697
• Molar Refractivity: 37.1837 cm^3
• Polarizability: 14.472319 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.136

Product Information

• Purity: 95%