Ethyl 3-methylflavone-8-carboxylate
Basic information
- CAS
35888-94-9- Standard SMILES
CCOC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12- InChIKey
NFRGNMIIGIZYDL-UHFFFAOYSA-N- Molecular formula
- C19H16O4
- Average molar mass
- 308.3 g/mol
- Monoisotopic mass
- 308.10485899
Names & identifiers
- Preferred name
- Ethyl 3-methylflavone-8-carboxylate
- IUPAC
- ethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
- English name
- Flavoxate Related Compound C (20 mg) (3-Methylflavone-8-carboxylic acid ethyl ester)
- Molecular formula
- C19H16O4
- Molecular weight
- 308.33
Names & synonyms
35888-94-9Ethyl 3-methylflavone-8-carboxylateUNII-AHD2OG108JAHD2OG108JEthyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylateFlavoxate hydrochloride impurity B [EP]Flavoxate hydrochloride specified impurity B [EP]4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, ethyl esterDTXSID40189444FLAVOXATE HYDROCHLORIDE IMPURITY B [EP IMPURITY]FLAVOXATE HYDROCHLORIDE IMPURITY B (EP IMPURITY)RefChem:138711
Show more names
Flavoxate EP Impurity BFlavoxate Related CoMpound CFlavoxate USP Related Compound CEthyl 3-Methyl-4-oxo-2-phenyl-4H-1-Flavoxate hydrochloride impurity C (EP)Flavoxate Impurity 2 (Flavoxate EP Impurity B)Flavoxate EP Impurity B/ Flavoxate Related Compound C
DTXCID70111935Flavoxate hydrochloride impurity BFlavoxate hydrochloride specified impurity BO-Desethylpiperidine Flavoxate Ethyl Esterethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylateEthyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylateEthyl 3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate (3-Methyl-flavone-8-carboxylic Acid Ethyl Ester)Flavoxate impurity B CRS
Database identifiers
- CAS
35888-94-9- PubChem CID
- 19972541
- DTXSID
DTXSID40189444- UNII
- AHD2OG108J
- EC Number
- 641-921-3
- Nikkaji
- J106.090B
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 501
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C19H16O4/c1-3-22-19(21)15-11-7-10-14-16(20)12(2)17(23-18(14)15)13-8-5-4-6-9-13/h4-11H,3H2,1-2H3
- InChIKey
- NFRGNMIIGIZYDL-UHFFFAOYSA-N
- SMILES
- O1c2c(cccc2C(=O)OCC)C(=O)C(=C1c3ccccc3)C
- FDA UNII
- 2 OG108J · AHD2OG108J
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- WGK Germany
- 3 · WGK 3
- HS Code
- 2932996560 · 2932996560
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
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)
Aggregated GHS information provided per 2 reports by companies from 2 notifications 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 Ethyl Ester is an impurity in the synthesis of Flavoxate (F373500), a smooth muscle relaxant. Used as antispasmodic; in treatment of urinary incontinence.
Related reactions
3 records
Compound notes
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