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

• ChemBase ID: 49540
• Molecular Formular: C5H13ClN2O2
• Molecular Mass: 168.62192
• Monoisotopic Mass: 168.06655535
• SMILES: C(=O)(NCCCO)CN.Cl
• Canonical SMILES: OCCCNC(=O)CN.Cl
• InChI: InChI=1S/C5H12N2O2.ClH/c6-4-5(9)7-2-1-3-8;/h8H,1-4,6H2,(H,7,9);1H
• InChIKey: GCSOCAJGHWATHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562528
• PubChem SID: 162054303
• PubChem CID: 53409065

CALCULATED PROPERTIES

• Acid pKa: 15.526403
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.8539343
• LogD (pH = 7.4): -3.170773
• Log P: -2.3608844
• Molar Refractivity: 33.88 cm^3
• Polarizability: 13.33517 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