1-aminopropan-2-one hydrochloride

• ChemBase ID: 69427
• Molecular Formular: C3H8ClNO
• Molecular Mass: 109.55472
• Monoisotopic Mass: 109.02944156
• SMILES: CC(=O)CN.Cl
• Canonical SMILES: CC(=O)CN.Cl
• InChI: InChI=1S/C3H7NO.ClH/c1-3(5)2-4;/h2,4H2,1H3;1H
• InChIKey: RUCLDQBBIJKQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminopropan-2-one hydrochloride
• IUPAC Traditional name: α-aminoacetone hydrochloride
• Synonyms: 1-aminopropan-2-one hydrochloride; Aminoacetone hydrochloride; 1-Amino-2-propanone Hydrochloride; 2-Oxopropylammonium Chloride; Aminoacetone Hydrochloride; 1-Aminoacetone Hydrochloride

Database IDs

• CAS Number: 7737-17-9
• MDL Number: MFCD00056125
• PubChem SID: 162035153
• PubChem CID: 3084025

CALCULATED PROPERTIES

• Acid pKa: 17.29553
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0827453
• LogD (pH = 7.4): -1.3939892
• Log P: -0.81785005
• Molar Refractivity: 19.5545 cm^3
• Polarizability: 7.8588223 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Off-White to Beige Solid
• Melting Point: 70-72°C (dec.); 72 - 74°C
• Hydrophobicity(logP): -1.013

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%