10-[(E)-2-(2,4-dinitrophenyl)diazen-1-yl]phenanthren-9-ol

• ChemBase ID: 133156
• Molecular Formular: C20H12N4O5
• Molecular Mass: 388.33308
• Monoisotopic Mass: 388.0807695
• SMILES: c1ccc2c(c1)c1ccccc1c(c2/N=N/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])O
• Canonical SMILES: Oc1c(/N=N/c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H12N4O5/c25-20-16-8-4-2-6-14(16)13-5-1-3-7-15(13)19(20)22-21-17-10-9-12(23(26)27)11-18(17)24(28)29/h1-11,25H/b22-21+
• InChIKey: WIWQKZWDFCJGQY-QURGRASLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[(E)-2-(2,4-dinitrophenyl)diazen-1-yl]phenanthren-9-ol
• IUPAC Traditional name: 10-[(E)-2-(2,4-dinitrophenyl)diazen-1-yl]phenanthren-9-ol
• Synonyms: DNAF; 10-(2′,4′-Dinitrophenylazo)-9-phenanthrol

Database IDs

• CAS Number: 54261-71-1
• MDL Number: MFCD00056368
• PubChem SID: 162227433; 24894317
• PubChem CID: 9615489

CALCULATED PROPERTIES

• Acid pKa: 10.2192135
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.934488
• LogD (pH = 7.4): 5.9338436
• Log P: 5.934496
• Molar Refractivity: 109.9077 cm^3
• Polarizability: 40.895985 Å^3
• Polar Surface Area: 136.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter