3-Methylflavone-8-carboxylic acid

HCID 77016CAS 3468-01-7

기본 정보

표준 SMILES: Cc1c(-c2ccccc2)oc2c(C(=O)O)cccc2c1=O
InChIKey: KMMBBZOSQNLLMN-UHFFFAOYSA-N
분자식: C17H12O4
평균 분자량: 280.27 g/mol
단동위원소 질량: 280.07355886

개요

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.

이름 및 식별자

우선 이름: 3-Methylflavone-8-carboxylic acid
IUPAC: 3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid
영어명: 3-Methylflavone-8-carboxylic acid
분자식: C17H12O4
분자량: 280.27

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 21
형식 전하: 0
복잡도: 473

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Metabolite of Flavoxate

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

물리화학적 성질

녹는점: 234 · 234-236°C
끓는 점: 485.1 · 485.1±45.0 °C(Predicted)
밀도: 1.335 · 1.335±0.06 g/cm3(Predicted)
저장 조건: 30 °C · Store below +30°C.
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 2.85 · 2.85±0.40(Predicted)
색상: 하얀색
BRN: 1433509 · 1433509
주요 응용: 의약품(소분자)
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

화학적 성질

White Crystalline Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.