3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid

• ChemBase ID: 89652
• Molecular Formular: C17H12O4
• Molecular Mass: 280.27478
• Monoisotopic Mass: 280.07355886
• SMILES: o1c2c(cccc2c(=O)c(c1c1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C
• InChI: InChI=1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)
• InChIKey: KMMBBZOSQNLLMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid
• IUPAC Traditional name: 8-carboxy-3-methylflavone; 3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid
• Synonyms: 3-Methylflavone-8-carboxylic acid; 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid; 3-Methylflavone-8-carboxylic acid; 3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic Acid; 8-Carboxy-3-methylflavone; 3-甲基黄酮-8-甲酸

Database IDs

• CAS Number: 3468-01-7
• EC Number: 222-425-2
• MDL Number: MFCD00040998
• Beilstein Number: 1433509
• PubChem SID: 162076515
• PubChem CID: 77016

CALCULATED PROPERTIES

• Acid pKa: 3.4341683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9656527
• LogD (pH = 7.4): -0.37350392
• Log P: 3.0205185
• Molar Refractivity: 78.5845 cm^3
• Polarizability: 29.434797 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 234-236°C; 234-236°C; 234-237°C
• Hydrophobicity(logP): 3.553

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%; 98+%
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Toronto Research Chemicals - M305220

The main active metabolite of Flavoxate hydrochloride (FX) in human.

REFERENCES

• Da Re, P., et al.: J. Med. Chem., 2, 263 (1960)
• Bertoli, M., et al.: Pharmacol. Res. Commun., 8, 417 (1960)
• Ammon, S., et al.: Br. J. Clin. Pharma., 48, 317 (1960)