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

• ChemBase ID: 69622
• 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: 4-Nitro-L-phenylalanine monohydrate; (S)-4-Nitrophenylalanine monohydrate; 4-Nitro-L-phenylalanine monohydrate; 4-Nitro-L-phenylalanine Monohydrate; p-Nitro-L-phenylalanine Hydrate; 4-硝基-L-苯丙氨酸 一水合物

Database IDs

• CAS Number: 207591-86-4
• MDL Number: MFCD00150543
• Beilstein Number: 2809673
• PubChem SID: 24862154; 162035348
• PubChem CID: 2734751

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

Physical Property

• Apperance: Off-White Powder
• Melting Point: 245-251 °C (dec.); 245-251 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +6±1°, c = 1% in 5 M HCl; [α]25/D +6.8°, c = 1.3 in 3 M HCl

Safety Information

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

Product Information

• Purity: ≥98.0% (NT); 95+%; 98%
• Grade: purum
• Linear Formula: O2NC6H4CH2CH(NH2)CO2H · H2O

DETAILS

Sigma Aldrich - 360279

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - N502725

p-Nitro-L-phenylalanine is used in the synthesis of Zolmitriptan (Z639000).