Basic information
- CAS
90101-87-4- Standard SMILES
COC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12- InChIKey
OSHFQLSUZICPRA-UHFFFAOYSA-N- Molecular formula
- C18H14O4
- Average molar mass
- 294.3 g/mol
- Monoisotopic mass
- 294.08920892
Names & identifiers
- Preferred name
- Methyl 3-methylflavone-8-carboxylate
- IUPAC
- methyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
- English name
- Flavoxate Related Compound B (20 mg) (3-Methylflavone-8-carboxylic acid methyl ester)
- Molecular formula
- C18H14O4
- Molecular weight
- 294.3
Names & synonyms
90101-87-4methyl 3-methylflavone-8-carboxylateU4BD438QB2UNII-U4BD438QB23-Methylflavone-8-carboxylic acid methyl ester4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, methyl esterRefChem:201698O-Desethylpiperidine Flavoxate Methyl Estermethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylatemethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylateMethyl 3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylateOSHFQLSUZICPRA-UHFFFAOYSA-N
Show more names
Flavoxate USP RC BFlavoxate Impurity 4Flavoxate Related CoMpound BFlavoxate USP Related Compound BFlavoxate hydrochloride impurity B (EP)Flavoxate Related Compound B (20 mg) (3-Methylflavone-8-carboxylic acid methyl ester)
Methyl 3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate; 3-Methyl-flavone-8-carboxylic Acid Methyl EsterSCHEMBL10710173Flavoxate Hydrochloride USP RC BQDA101874h-1-benzopyran-8-carboxylic acid,3-methyl-4-oxo-2-phenyl-,methyl esterAKOS033471697EBC-118027AA-504/08377034
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 487
Physicochemical properties
- Melting point
- 170 · 170-173°C
- Boiling point
- 467 · 467.0±45.0 °C(Predicted)
- Density
- 1.251 · 1.251±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly, Heated)
- form
- Solid
- color
- White to Off-White
- Major Application
- pharmaceutical
- InChI
- 1S/C18H14O4/c1-11-15(19)13-9-6-10-14(18(20)21-2)17(13)22-16(11)12-7-4-3-5-8-12/h3-10H,1-2H3
- InChIKey
- OSHFQLSUZICPRA-UHFFFAOYSA-N
- SMILES
- [o]1c2c([c](c(c1c3ccccc3)C)=O)cccc2C(=O)OC
- FDA UNII
- 4 BD438QB2 · U4BD438QB2
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 2932996560
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Applications
UsesO-Desethylpiperidine Flavoxate is an impurity in the synthesis of Flavoxate (F373500), a smooth muscle relaxant. Used as antispasmodic; in treatment of urinary incontinence.
Suppliers10 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
上海策嵘生物科技有限公司[email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
上海策嵘生物科技有限公司（定制合成实验室）13062833949 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
河南奥创化工有限公司+86-0371-63689365 +8618638391208 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
湖北清北云研医药科技有限责任公司18162595016; 18162595016 · [email protected]
Related reactions
4 records
Compound notes
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