3-{[2-nitro-4-(trifluoromethyl)phenyl]amino}propanoic acid

• ChemBase ID: 42272
• Molecular Formular: C10H9F3N2O4
• Molecular Mass: 278.1846696
• Monoisotopic Mass: 278.05144144
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])NCCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C10H9F3N2O4/c11-10(12,13)6-1-2-7(8(5-6)15(18)19)14-4-3-9(16)17/h1-2,5,14H,3-4H2,(H,16,17)
• InChIKey: FRTPACJKQFUDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-nitro-4-(trifluoromethyl)phenyl]amino}propanoic acid
• IUPAC Traditional name: 3-{[2-nitro-4-(trifluoromethyl)phenyl]amino}propanoic acid
• Synonyms: 3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid; 3-[2-Nitro-4-(trifluoromethyl)anilino]-propanoic acid; 3-{[2-nitro-4-(trifluoromethyl)phenyl]amino}propanoic acid

Database IDs

• CAS Number: 37040-43-0
• MDL Number: MFCD01240395
• PubChem SID: 162047035
• PubChem CID: 2764344

CALCULATED PROPERTIES

• Acid pKa: 3.5170045
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6534701
• LogD (pH = 7.4): -0.7414023
• Log P: 2.6288526
• Molar Refractivity: 60.3342 cm^3
• Polarizability: 20.946714 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 131 °C; 128-131°C; 139 - 141°C
• Hydrophobicity(logP): 2.908

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%