2-amino-3-phenylpropanamide hydrochloride

• ChemBase ID: 49264
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: C(=O)(C(Cc1ccccc1)N)N.Cl
• Canonical SMILES: NC(C(=O)N)Cc1ccccc1.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h1-5,8H,6,10H2,(H2,11,12);1H
• InChIKey: KLHLGTPNBQXSJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-phenylpropanamide hydrochloride
• IUPAC Traditional name: phenylalanine amide hydrochloride
• Synonyms: 2-Amino-3-phenylpropanamide hydrochloride; DL-Phenylalaninamide hydrochloride

Database IDs

• CAS Number: 108321-83-1
• MDL Number: MFCD00070243
• PubChem SID: 162054027
• PubChem CID: 12699297

CALCULATED PROPERTIES

• Acid pKa: 16.337788
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.131882
• LogD (pH = 7.4): -0.43836388
• Log P: 0.27067244
• Molar Refractivity: 46.9385 cm^3
• Polarizability: 18.586464 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter