2-[(propan-2-yl)amino]acetamide hydrochloride

• ChemBase ID: 234197
• Molecular Formular: C5H13ClN2O
• Molecular Mass: 152.62252
• Monoisotopic Mass: 152.07164073
• SMILES: C(=O)(CNC(C)C)N.Cl
• Canonical SMILES: CC(NCC(=O)N)C.Cl
• InChI: InChI=1S/C5H12N2O.ClH/c1-4(2)7-3-5(6)8;/h4,7H,3H2,1-2H3,(H2,6,8);1H
• InChIKey: NSQXGIZGUPHBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)amino]acetamide hydrochloride
• IUPAC Traditional name: 2-(isopropylamino)acetamide hydrochloride
• Synonyms: 2-(isopropylamino)acetamide hydrochloride

Database IDs

• CAS Number: 85791-77-1
• MDL Number: MFCD07287166
• PubChem SID: 164290107
• PubChem CID: 16243660

CALCULATED PROPERTIES

• Acid pKa: 16.690683
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7919924
• LogD (pH = 7.4): -2.3291092
• Log P: -0.7484548
• Molar Refractivity: 31.7676 cm^3
• Polarizability: 12.678941 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): -0.692

Product Information

• Purity: 95%
• Salt Data: HCl