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

• ChemBase ID: 297953
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: c1cc(cc(c1)[N+](=O)[O-])[C@H](CC(=O)O)N
• Canonical SMILES: OC(=O)C[C@@H](c1cccc(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C9H10N2O4/c10-8(5-9(12)13)6-2-1-3-7(4-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
• InChIKey: SJBFILRQMRECCK-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(3-nitrophenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(3-nitrophenyl)propanoic acid
• Synonyms: 3-Nitro-L-beta-phenylalanine; H-beta-Phe(3-NO2)-OH; (S)-3-Amino-3-(3-nitrophenyl)propionic acid; (S)-3-氨基-3-(3-硝基苯基)丙酸

Database IDs

• CAS Number: 734529-57-8
• MDL Number: MFCD04113693
• PubChem SID: 180683484
• PubChem CID: 706689

CALCULATED PROPERTIES

• Acid pKa: 2.8895156
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4497072
• LogD (pH = 7.4): -1.4524517
• Log P: -1.4492037
• Molar Refractivity: 51.3061 cm^3
• Polarizability: 19.836767 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%