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

• ChemBase ID: 64427
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: [N+](=O)(c1ccc(C[C@@H](C(=O)O)N)cc1)[O-]
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])N
• InChI: InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
• InChIKey: GTVVZTAFGPQSPC-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-nitrophenyl)propanoic acid
• IUPAC Traditional name: phenylalanine, 4-nitro-
• Synonyms: 4-Nitro-L-phenylalanine monohydrate; H-Phe(4-NO2)-OH; 4-Nitro-L-phenylalanine; 4-Nitro-L-phenylalanine; (2S)-2-amino-3-(4-nitrophenyl)propanoic acid; 4-硝基-L-苯丙氨酸 单水合物; 4-硝基-L-苯丙氨酸

Database IDs

• CAS Number: 949-99-5; 207591-86-4
• EC Number: 213-446-8
• MDL Number: MFCD00051221
• Beilstein Number: 2809673
• PubChem SID: 162030166
• PubChem CID: 13706

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

• Melting Point: 221.9-223.3°C; 236-239°C dec.
• Optical Rotation: +6.5 (c=1 in 5N HCl)
• Hydrophobicity(logP): -1.813

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: AY7400000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%