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

• ChemBase ID: 134271
• Molecular Formular: C21H15N5O11
• Molecular Mass: 513.3707
• Monoisotopic Mass: 513.07680633
• SMILES: c1cc(ccc1CC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: OC(=O)C(Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])Cc1ccc(cc1)Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C21H15N5O11/c27-21(28)17(22-16-7-3-13(23(29)30)10-18(16)25(33)34)9-12-1-5-15(6-2-12)37-20-8-4-14(24(31)32)11-19(20)26(35)36/h1-8,10-11,17,22H,9H2,(H,27,28)
• InChIKey: XLKWITSYWZVKMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1694-93-5
• EC Number: 216-908-7
• MDL Number: MFCD00057601
• PubChem SID: 24893633; 162228548
• PubChem CID: 102675

CALCULATED PROPERTIES

• Acid pKa: 2.5012646
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): 2.1722944
• LogD (pH = 7.4): 1.5479484
• Log P: 5.059322
• Molar Refractivity: 126.9889 cm^3
• Polarizability: 45.280025 Å^3
• Polar Surface Area: 241.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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