(2S)-2-amino-3-(4-nitrophenyl)propanoic acid hydrate

• ChemBase ID: 797655
• Molecular Formular: C9H12N2O5
• Molecular Mass: 228.20198
• Monoisotopic Mass: 228.07462149
• SMILES: C(=O)([C@H](Cc1ccc(cc1)[N+](=O)[O-])N)O.O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])N.O
• InChI: InChI=1S/C9H10N2O4.H2O/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15;/h1-4,8H,5,10H2,(H,12,13);1H2/t8-;/m0./s1
• InChIKey: OLZDHJRNUIXKLU-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-nitrophenyl)propanoic acid hydrate
• IUPAC Traditional name: phenylalanine, 4-nitro- hydrate
• Synonyms: (S)-2-AMino-3-(4-nitrophenyl)propanoic acid hydrate

Database IDs

• CAS Number: 207591-86-4

CALCULATED PROPERTIES

• Acid pKa: 1.3173244
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2449989
• LogD (pH = 7.4): -1.2493663
• Log P: -1.2450117
• Molar Refractivity: 51.4368 cm^3
• Polarizability: 19.838934 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%