3-amino-N-phenylpropanamide hydrochloride

• ChemBase ID: 49673
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: C(=O)(Nc1ccccc1)CCN.Cl
• Canonical SMILES: NCCC(=O)Nc1ccccc1.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c10-7-6-9(12)11-8-4-2-1-3-5-8;/h1-5H,6-7,10H2,(H,11,12);1H
• InChIKey: MPMIMACTZNZBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-phenylpropanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-phenylpropanamide hydrochloride
• Synonyms: 3-Amino-N-phenylpropanamide hydrochloride; N1-Phenyl-beta-alaninamide hydrochloride

Database IDs

• MDL Number: MFCD13193981
• PubChem SID: 162054436
• PubChem CID: 51051926

CALCULATED PROPERTIES

• Acid pKa: 14.143866
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.410186
• LogD (pH = 7.4): -1.1873541
• Log P: 0.52383906
• Molar Refractivity: 48.9801 cm^3
• Polarizability: 18.575668 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl
• Empirical Formula (Hill Notation): C9H13ClN2O

DETAILS

Sigma Aldrich - CBR00894

Other Notes
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Legal Information
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