cyano(pyridin-3-ylmethyl)amine

• ChemBase ID: 59068
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: C(#N)NCc1cnccc1
• Canonical SMILES: N#CNCc1cccnc1
• InChI: InChI=1S/C7H7N3/c8-6-10-5-7-2-1-3-9-4-7/h1-4,10H,5H2
• InChIKey: SXTZUHICDMIMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyano(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: cyano(pyridin-3-ylmethyl)amine
• Synonyms: (Pyridin-3-ylmethyl)cyanamide

Database IDs

• MDL Number: MFCD16768017
• PubChem SID: 162063831
• PubChem CID: 10510895

CALCULATED PROPERTIES

• Acid pKa: 10.616179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28654465
• LogD (pH = 7.4): 0.29433823
• Log P: 0.29443872
• Molar Refractivity: 38.108 cm^3
• Polarizability: 14.086179 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false