2-amino-N-phenylpropanamide hydrochloride

• ChemBase ID: 49671
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: C(=O)(Nc1ccccc1)C(N)C.Cl
• Canonical SMILES: CC(C(=O)Nc1ccccc1)N.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c1-7(10)9(12)11-8-5-3-2-4-6-8;/h2-7H,10H2,1H3,(H,11,12);1H
• InChIKey: CTKPRJFRQXVQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562609
• PubChem SID: 162054434
• PubChem CID: 19428722

CALCULATED PROPERTIES

• Acid pKa: 13.387577
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6981606
• LogD (pH = 7.4): -0.029464979
• Log P: 0.8555906
• Molar Refractivity: 48.7746 cm^3
• Polarizability: 18.575521 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 0.559

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%