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

• ChemBase ID: 92758
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: O=C(O)[C@@H](Cc1ccc(cc1)[N+](=O)[O-])N
• 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-/m1/s1
• InChIKey: GTVVZTAFGPQSPC-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(4-nitrophenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(4-nitrophenyl)propanoic acid
• Synonyms: H-D-Phe(4-NO2)-OH; 4-Nitro-D-phenylalanine; (2R)-2-Amino-3-(4-nitrophenyl)propanoic acid; 4-Nitro-D-phenylalanine; 3-(4-Nitrophenyl)-D-alanine; D-4-Nitrophenylalanine; p-Nitro-D-phenylalanine; 4-硝基-D-苯丙氨酸

Database IDs

• CAS Number: 56613-61-7
• EC Number: 213-446-8
• MDL Number: MFCD00066016
• PubChem SID: 162079456
• PubChem CID: 679497

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

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 98%