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

• ChemBase ID: 92271
• Molecular Formular: C9H12N2O5
• Molecular Mass: 228.20198
• Monoisotopic Mass: 228.07462149
• SMILES: O=C(O)[C@@H](Cc1ccc(cc1)[N+](=O)[O-])N.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-;/m1./s1
• InChIKey: OLZDHJRNUIXKLU-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(4-nitrophenyl)propanoic acid hydrate
• IUPAC Traditional name: (2R)-2-amino-3-(4-nitrophenyl)propanoic acid hydrate
• Synonyms: (2R)-2-Amino-3-(4-nitrophenyl)propanoic acid hydrate; 4-Nitro-D-phenylalanine hydrate; 4-Nitro-D-phenylalanine monohydrate; 4-Nitro-D-phenylalanine hydrate; 4-硝基-D-苯丙氨酸 一水合物; 4-硝基-D-苯丙氨酸 水合物

Database IDs

• CAS Number: 56613-61-7
• MDL Number: MFCD00150962
• Beilstein Number: 3205966
• PubChem SID: 162078969; 24897442; 24886590
• PubChem CID: 16218487

CALCULATED PROPERTIES

• Acid pKa: 1.163771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2450114
• LogD (pH = 7.4): -1.2492875
• Log P: -1.2450098
• Molar Refractivity: 52.441 cm^3
• Polarizability: 19.838934 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -7.0±1°, c = 2% in 1 M HCl

Safety Information

• Storage Warning: Irritant/Keep Cold
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (TLC)
• Impurities: ~1 mol/mol water
• Empirical Formula (Hill Notation): C9H10N2O4 · xH2O

DETAILS

Sigma Aldrich - 73611

Packaging
5 g in glass bottle