5-(2-fluorobenzoyl)-3-nitrobenzene-1,2-diol

• ChemBase ID: 155457
• Molecular Formular: C13H8FNO5
• Molecular Mass: 277.2047232
• Monoisotopic Mass: 277.03865058
• SMILES: c1ccc(c(c1)C(=O)c1cc(c(c(c1)O)O)[N+](=O)[O-])F
• Canonical SMILES: Fc1ccccc1C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C13H8FNO5/c14-9-4-2-1-3-8(9)12(17)7-5-10(15(19)20)13(18)11(16)6-7/h1-6,16,18H
• InChIKey: RQPAUNZYTYHKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorobenzoyl)-3-nitrobenzene-1,2-diol
• IUPAC Traditional name: 5-(2-fluorobenzoyl)-3-nitrobenzene-1,2-diol
• Synonyms: 2′-Fluoro-3,4-dihydroxy-5-nitrobenzophenone; Ro 41-0960

Database IDs

• CAS Number: 125628-97-9
• MDL Number: MFCD00078597
• PubChem SID: 162249595; 24278193
• PubChem CID: 3495594

CALCULATED PROPERTIES

• Acid pKa: 5.119279
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3879297
• LogD (pH = 7.4): 1.1236734
• Log P: 2.9081542
• Molar Refractivity: 68.1364 cm^3
• Polarizability: 24.876955 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: soluble1.0 mg/mL; ethanol: soluble; H2O: slightly soluble <0.7 mg/mL
• Apperance: yellow solid

Safety Information

• Storage Condition: protect from light
• RTECS: PC4952300
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... COMT(1312)

Product Information

• Empirical Formula (Hill Notation): C13H8FNO5

DETAILS

Sigma Aldrich - R108

Biochem/physiol Actions
Specific, reversible, orally-active COMT-inhibitor.
Caution
Store tightly sealed at 4 °C, protected from exposure to light.