5-(aminomethyl)pyridine-2-carbonitrile

• ChemBase ID: 118523
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: N#Cc1ncc(cc1)CN
• Canonical SMILES: NCc1ccc(nc1)C#N
• InChI: InChI=1S/C7H7N3/c8-3-6-1-2-7(4-9)10-5-6/h1-2,5H,3,8H2
• InChIKey: ZIFSWCUCJMIKQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 5-(aminomethyl)pyridine-2-carbonitrile
• Synonyms: 5-(aminomethyl)pyridine-2-carbonitrile dihydrochloride; 5-AMINOMETHYL-PYRIDINE-2-CARBONITRILE

Database IDs

• CAS Number: 181130-14-3
• PubChem SID: 162106909
• PubChem CID: 11355715

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8035073
• LogD (pH = 7.4): -1.5557656
• Log P: 0.12328834
• Molar Refractivity: 37.7241 cm^3
• Polarizability: 14.628596 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.45

Product Information

• Purity: 95+%; 98%
• Salt Data: 2 HCl