2-[(pyridin-2-ylmethyl)amino]acetonitrile

• ChemBase ID: 286451
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: N#CCNCc1ncccc1
• Canonical SMILES: N#CCNCc1ccccn1
• InChI: InChI=1S/C8H9N3/c9-4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,6-7H2
• InChIKey: CKBFMJVFVTZQSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-2-ylmethyl)amino]acetonitrile
• IUPAC Traditional name: 2-[(pyridin-2-ylmethyl)amino]acetonitrile
• Synonyms: 2-[(pyridin-2-ylmethyl)amino]acetonitrile

Database IDs

• MDL Number: MFCD07411580
• PubChem SID: 180671982
• PubChem CID: 4723822

CALCULATED PROPERTIES

• Molar Refractivity: 41.6908 cm^3
• Polarizability: 16.317865 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09945879
• LogD (pH = 7.4): -0.06907543
• Log P: -0.068673715

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.657

Product Information

• Purity: 95%