(2S)-2-amino-N-(4-nitrophenyl)propanamide hydrochloride

• ChemBase ID: 132478
• Molecular Formular: C9H12ClN3O3
• Molecular Mass: 245.66288
• Monoisotopic Mass: 245.05671894
• SMILES: C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])N.Cl
• Canonical SMILES: C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])N.Cl
• InChI: InChI=1S/C9H11N3O3.ClH/c1-6(10)9(13)11-7-2-4-8(5-3-7)12(14)15;/h2-6H,10H2,1H3,(H,11,13);1H/t6-;/m0./s1
• InChIKey: YEXRLSXNWLNHQR-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-(4-nitrophenyl)propanamide hydrochloride
• IUPAC Traditional name: (2S)-2-amino-N-(4-nitrophenyl)propanamide hydrochloride
• Synonyms: L-Alanine 4-nitroanilide hydrochloride

Database IDs

• CAS Number: 31796-55-1
• EC Number: 250-811-0
• MDL Number: MFCD00039088
• Beilstein Number: 6303731
• PubChem SID: 24891436; 162226755
• PubChem CID: 2802426

CALCULATED PROPERTIES

• Acid pKa: 12.709841
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7581677
• LogD (pH = 7.4): -0.08949787
• Log P: 0.7955748
• Molar Refractivity: 56.0993 cm^3
• Polarizability: 20.486675 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, clear, yellow

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99.0% (TLC)
• Impurities: ≤5% water
• Empirical Formula (Hill Notation): C9H11N3O3 · HCl

DETAILS

Sigma Aldrich - 05215

Other Notes
Mechanism of basic hydrolysis1