2-amino-N-benzylacetamide hydrochloride

• ChemBase ID: 49903
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: C(=O)(NCc1ccccc1)CN.Cl
• Canonical SMILES: NCC(=O)NCc1ccccc1.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c10-6-9(12)11-7-8-4-2-1-3-5-8;/h1-5H,6-7,10H2,(H,11,12);1H
• InChIKey: RFYSQVPLYNFMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-benzylacetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-benzylacetamide hydrochloride
• Synonyms: 2-Amino-N-benzylacetamide hydrochloride

Database IDs

• CAS Number: 20432-97-7
• MDL Number: MFCD09909316
• PubChem SID: 162054666
• PubChem CID: 13540923

CALCULATED PROPERTIES

• Acid pKa: 15.627215
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4990637
• LogD (pH = 7.4): -0.8158561
• Log P: -0.006268988
• Molar Refractivity: 47.3349 cm^3
• Polarizability: 18.58452 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 0.276

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%