2-amino-2-methylpropanenitrile trihydrate

• ChemBase ID: 32920
• Molecular Formular: C4H14N2O3
• Molecular Mass: 138.16556
• Monoisotopic Mass: 138.10044232
• SMILES: C(#N)C(C)(C)N.O.O.O
• Canonical SMILES: N#CC(N)(C)C.O.O.O
• InChI: InChI=1S/C4H8N2.3H2O/c1-4(2,6)3-5;;;/h6H2,1-2H3;3*1H2
• InChIKey: HSOZQZBUZXOWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methylpropanenitrile trihydrate
• IUPAC Traditional name: 2-amino-2-methylpropanenitrile trihydrate
• Synonyms: 2-Amino-2-methylpropionitrile trihydrate

Database IDs

• MDL Number: MFCD12026741
• PubChem SID: 160996227
• PubChem CID: 46736820

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%