3-aminopropanamide hydrochloride

• ChemBase ID: 49261
• Molecular Formular: C3H9ClN2O
• Molecular Mass: 124.56936
• Monoisotopic Mass: 124.0403406
• SMILES: C(=O)(CCN)N.Cl
• Canonical SMILES: NCCC(=O)N.Cl
• InChI: InChI=1S/C3H8N2O.ClH/c4-2-1-3(5)6;/h1-2,4H2,(H2,5,6);1H
• InChIKey: GAGJMOQGABUOBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopropanamide hydrochloride
• IUPAC Traditional name: 3-aminopropionamide hydrochloride
• Synonyms: 3-Aminopropanamide hydrochloride

Database IDs

• CAS Number: 64017-81-8
• MDL Number: MFCD00060747
• PubChem SID: 162054024
• PubChem CID: 22222288

CALCULATED PROPERTIES

• Acid pKa: 16.74887
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.6515613
• LogD (pH = 7.4): -3.4291985
• Log P: -1.7174054
• Molar Refractivity: 22.525 cm^3
• Polarizability: 9.0116005 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): -1.554

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%