2-aminobutanenitrile hydrochloride

• ChemBase ID: 259569
• Molecular Formular: C4H9ClN2
• Molecular Mass: 120.58066
• Monoisotopic Mass: 120.04542598
• SMILES: N#CC(N)CC.Cl
• Canonical SMILES: CCC(C#N)N.Cl
• InChI: InChI=1S/C4H8N2.ClH/c1-2-4(6)3-5;/h4H,2,6H2,1H3;1H
• InChIKey: OJGHKZQRNGOMQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminobutanenitrile hydrochloride
• IUPAC Traditional name: 2-aminobutanenitrile hydrochloride
• Synonyms: 2-aminobutanenitrile hydrochloride

Database IDs

• MDL Number: MFCD11858092
• PubChem SID: 164315479
• PubChem CID: 13352436

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2221973
• LogD (pH = 7.4): -0.07783864
• Log P: 0.001759947
• Molar Refractivity: 24.0006 cm^3
• Polarizability: 9.464999 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): -0.544

Product Information

• Purity: 95%