2-amino-3-[4-(2,4-dinitrophenoxy)phenyl]propanoic acid

• ChemBase ID: 132382
• Molecular Formular: C15H13N3O7
• Molecular Mass: 347.27962
• Monoisotopic Mass: 347.07534977
• SMILES: c1cc(ccc1CC(C(=O)O)N)Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1)Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N
• InChI: InChI=1S/C15H13N3O7/c16-12(15(19)20)7-9-1-4-11(5-2-9)25-14-6-3-10(17(21)22)8-13(14)18(23)24/h1-6,8,12H,7,16H2,(H,19,20)
• InChIKey: OHFDOVYRFJQGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[4-(2,4-dinitrophenoxy)phenyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[4-(2,4-dinitrophenoxy)phenyl]propanoic acid
• Synonyms: O-Mono-2,4-DNP-L-tyrosine

Database IDs

• CAS Number: 10567-73-4
• MDL Number: MFCD00038108
• PubChem SID: 162226659; 24893669
• PubChem CID: 4276438

CALCULATED PROPERTIES

• Acid pKa: 1.2051194
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.195264
• LogD (pH = 7.4): 0.19175476
• Log P: 0.19525535
• Molar Refractivity: 86.0065 cm^3
• Polarizability: 32.113216 Å^3
• Polar Surface Area: 164.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C