3-aminobutanenitrile hydrochloride

• ChemBase ID: 273673
• Molecular Formular: C4H9ClN2
• Molecular Mass: 120.58066
• Monoisotopic Mass: 120.04542598
• SMILES: N#CCC(N)C.Cl
• Canonical SMILES: CC(CC#N)N.Cl
• InChI: InChI=1S/C4H8N2.ClH/c1-4(6)2-3-5;/h4H,2,6H2,1H3;1H
• InChIKey: YUOMYYHJZHVWDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobutanenitrile hydrochloride
• IUPAC Traditional name: 3-aminobutanenitrile hydrochloride
• Synonyms: 3-aminobutanenitrile hydrochloride

Database IDs

• MDL Number: MFCD18785533
• PubChem SID: 164329583
• PubChem CID: 21546919

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.888593
• LogD (pH = 7.4): -1.1993022
• Log P: -0.43593892
• Molar Refractivity: 24.1009 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: 149 - 151°C
• Hydrophobicity(logP): -0.712

Product Information

• Purity: 95%