CAS 3468-01-7 3-Methylflavone-8-carboxylic acid (HCID 77016)

Overview

3-methylflavone-8-carboxylic acid is a member of the class of flavones that is flavone substituted at position 3 by a methyl group and at position 8 by a carboxylic acid group. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a member of flavones and an oxo monocarboxylic acid.

Names & identifiers

Preferred name: 3-Methylflavone-8-carboxylic acid
IUPAC: 3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid
English name: 3-Methylflavone-8-carboxylic acid
Molecular formula: C17H12O4
Molecular weight: 280.27

Names & synonyms

3-Methylflavone-8-carboxylic acid3468-01-73-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid8-Carboxy-3-methylflavone3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic acidO8RCM70C48CHEBI:61237DTXSID00188231RefChem:94896DTXCID30110722222-425-23-methyl-4-oxo-2-phenylchromene-8-carboxylic acid

Show more names

TIMTEC-BB SBB0011313-Methylflavone-8-caLABOTEST-BB LT00454344Flavoxate EP Impurity A3-methyl-4-oxo-2-phenyl-3-Methylflavone-8-carboxylicFlavoxate Related CoMpound A4H-1-Benzopyran-8-carboxylic acid

Enamine_005545MFCD000409984H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-3-Methylflavone-8-carboxaldehyde3-Methylflavone-8-carboxylic acid (MFCA)8-carboxy-3-methyl-4-oxo-2-phenyl-4H-1-benzopyran3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid #MFCA

Database identifiers

CAS: 3468-01-7
PubChem CID: 77016
DTXSID: DTXSID00188231
ChEMBL: CHEMBL1615
ChEBI: CHEBI:61237
UNII: O8RCM70C48
EC Number: 222-425-2
Nikkaji: J120.469F

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 21
Formal charge: 0
Complexity: 473

Experimental & physicochemical properties

DrugsPharmaceuticals -> Metabolite of Flavoxate

LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]

Physicochemical properties

Melting point: 234 · 234-236°C
Boiling point: 485.1 · 485.1±45.0 °C(Predicted)
Density: 1.335 · 1.335±0.06 g/cm3(Predicted)
storage temp.: 30 °C · Store below +30°C.
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 2.85 · 2.85±0.40(Predicted)
color: White
BRN: 1433509 · 1433509
Major Application: pharmaceutical (small molecule)
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
SMILES: C1(C2=CC=CC=C2)OC2=C(C(O)=O)C=CC=C2C(=O)C=1C
CAS DataBase Reference: 3468 · 3468-01-7(CAS DataBase Reference)
FDA UNII: 8 RCM70C48 · O8RCM70C48
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · WGK 3
HS Code: 2932996560 · 2932996560
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (22.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 17-12-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16815

Hazard Classes and CategoriesAcute Tox. 4 (22.2%)

Safety data

wgk: WGK 3
hs_code: 2932996560
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

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

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

HubeiwidelychemicaltechnologyCo.,Ltd18627774460 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Additional notes

DefinitionChEBI: A member of the class of flavones that is flavone substituted at position 3 by a methyl group and at position 8 by a carboxylic acid group.