2-amino-2-methylpropanenitrile hydrochloride

• ChemBase ID: 280787
• Molecular Formular: C4H9ClN2
• Molecular Mass: 120.58066
• Monoisotopic Mass: 120.04542598
• SMILES: N#CC(N)(C)C.Cl
• Canonical SMILES: N#CC(N)(C)C.Cl
• InChI: InChI=1S/C4H8N2.ClH/c1-4(2,6)3-5;/h6H2,1-2H3;1H
• InChIKey: RWPZHHGTDNTPFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methylpropanenitrile hydrochloride
• IUPAC Traditional name: 2-amino-2-methylpropanenitrile hydrochloride
• Synonyms: 2-amino-2-methylpropanenitrile hydrochloride

Database IDs

• CAS Number: 50846-36-1
• MDL Number: MFCD08456816
• PubChem SID: 180666318
• PubChem CID: 12239465

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.48835
• LogD (pH = 7.4): -0.20552164
• Log P: -0.087996565
• Molar Refractivity: 24.1899 cm^3
• Polarizability: 9.464999 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.764

Product Information

• Purity: 95%; 95+%