2-amino-N-(3-hydroxybutyl)acetamide hydrochloride

• ChemBase ID: 49488
• Molecular Formular: C6H15ClN2O2
• Molecular Mass: 182.6485
• Monoisotopic Mass: 182.08220541
• SMILES: C(=O)(NCCC(O)C)CN.Cl
• Canonical SMILES: CC(CCNC(=O)CN)O.Cl
• InChI: InChI=1S/C6H14N2O2.ClH/c1-5(9)2-3-8-6(10)4-7;/h5,9H,2-4,7H2,1H3,(H,8,10);1H
• InChIKey: ZKWRNZRVRNJFFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3-hydroxybutyl)acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(3-hydroxybutyl)acetamide hydrochloride
• Synonyms: 2-Amino-N-(3-hydroxybutyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD13562492
• PubChem SID: 162054251
• PubChem CID: 53409063

CALCULATED PROPERTIES

• Acid pKa: 15.413166
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.4373593
• LogD (pH = 7.4): -2.754198
• Log P: -1.9443094
• Molar Refractivity: 38.2988 cm^3
• Polarizability: 15.164111 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false