3-amino-2-methylprop-2-enal

• ChemBase ID: 81365
• Molecular Formular: C4H7NO
• Molecular Mass: 85.10448
• Monoisotopic Mass: 85.05276385
• SMILES: N/C=C(/C=O)\C
• Canonical SMILES: N/C=C(/C=O)\C
• InChI: InChI=1S/C4H7NO/c1-4(2-5)3-6/h2-3H,5H2,1H3
• InChIKey: OEZAAXHZEMTBOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-methylprop-2-enal; (2E)-3-amino-2-methylprop-2-enal
• IUPAC Traditional name: 3-amino-2-methylprop-2-enal; (2E)-3-amino-2-methylprop-2-enal
• Synonyms: 3-Amino-2-methylacrylaldehyde; 3-Amino-2-methylacrolein; 3-Amino-2-methylprop-2-enal; 3-amino-2-methylacrylaldehyde

Database IDs

• CAS Number: 30989-81-2
• MDL Number: MFCD01566866
• PubChem SID: 162068484
• PubChem CID: 637539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6081348
• LogD (pH = 7.4): -0.45996988
• Log P: -0.45771185
• Molar Refractivity: 24.3583 cm^3
• Polarizability: 9.068256 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%