2-aminopropanal

• ChemBase ID: 180021
• Molecular Formular: C3H7NO
• Molecular Mass: 73.09378
• Monoisotopic Mass: 73.05276385
• SMILES: C(=O)C(C)N
• Canonical SMILES: CC(C=O)N
• InChI: InChI=1S/C3H7NO/c1-3(4)2-5/h2-3H,4H2,1H3
• InChIKey: QPMCUNAXNMSGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopropanal
• IUPAC Traditional name: propanal, 2-amino-
• Synonyms: 2-Amino-1-propanal

Database IDs

• CAS Number: 6168-72-5
• PubChem SID: 164235931
• PubChem CID: 188982

CALCULATED PROPERTIES

• Acid pKa: 17.015125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1648939
• LogD (pH = 7.4): -1.4730442
• Log P: -0.7373276
• Molar Refractivity: 19.5719 cm^3
• Polarizability: 7.8588223 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true