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

• ChemBase ID: 53826
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: c1ccc(c(c1)[N+](=O)[O-])C(N)CC(=O)O
• Canonical SMILES: OC(=O)CC(c1ccccc1[N+](=O)[O-])N
• InChI: InChI=1S/C9H10N2O4/c10-7(5-9(12)13)6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)
• InChIKey: XXBOYULKNZTOMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2-nitrophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(2-nitrophenyl)propanoic acid
• Synonyms: 3-Amino-3-(2-nitro-phenyl)-propionic acid; 3-Amino-3-(2-nitro-phenyl)propionic acid; 2-(1-Amino-2-carboxyethyl)nitrobenzene; 3-Amino-3-(2-nitrophenyl)propanoic acid; 3-Amino-3-(2-nitrophenyl)propionic acid; 3-氨基-3-(2-硝基苯基)丙酸

Database IDs

• CAS Number: 5678-48-8
• MDL Number: MFCD00090356
• PubChem SID: 162058589
• PubChem CID: 2779217

CALCULATED PROPERTIES

• Acid pKa: 2.893922
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4497162
• LogD (pH = 7.4): -1.4560657
• Log P: -1.4493077
• Molar Refractivity: 51.3061 cm^3
• Polarizability: 19.837116 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 98%; TECH