4-aminobutanenitrile

• ChemBase ID: 803904
• Molecular Formular: C4H8N2
• Molecular Mass: 84.11972
• Monoisotopic Mass: 84.06874827
• SMILES: C(#N)CCCN
• Canonical SMILES: NCCCC#N
• InChI: InChI=1S/C4H8N2/c5-3-1-2-4-6/h1-3,5H2
• InChIKey: XGYKKVTZDQDYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminobutanenitrile
• IUPAC Traditional name: 4-aminobutanenitrile
• Synonyms: 4-AMINOBUTANENITRILE

Database IDs

• CAS Number: 32754-99-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5500278
• LogD (pH = 7.4): -2.5973048
• Log P: -0.5638527
• Molar Refractivity: 24.4371 cm^3
• Polarizability: 9.464999 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%