4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid

HCID 109029

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 60875-16-3
표준 SMILES: CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1
InChIKey: CUGBBQWDGCXWNB-UHFFFAOYSA-N
분자식: C11H10N2O3
평균 분자량: 218.21 g/mol
단동위원소 질량: 218.06914218

개요

structure given in first source

이름 및 식별자

우선 이름: 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid
IUPAC: 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
영어명: 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid
분자식: C11H10N2O3
분자량: 218.21

이름 및 동의어

60875-16-34-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acidDTXSID8044963DTXCID6024963RefChem:97164262-509-6I29T029IWB4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acidBenzoic acid, 4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-MFCD000031354-(3-Methyl-5-oxo-4,5-dihydro-pyrazol-1-yl)-benzoic acid

이름 더 보기

AKOS AUF020162-octyloxolane4-dioxyquioxalineTIMTEC-BB SBB000574Acetomycin (Dysentrycleanser)Acetyl methaquine (carbendazim)1-(4-Carboxyphenyl)-3-methyl-5-pyrazolone.1-(4-CARBOXYLPHENYL)-3-METHYL-5-PYRAZOLONE4-(3-METHYL-5-OXO-4H-PYRAZOL-1-YL)BENZOATE4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoicaci

1-(4-carboxyphenyl)-3-methyl-2-pyrazolin-5-one4-(3-methyl-5-oxo-2-pyrazolinyl)benzoic acidTimTec1_002931Oprea1_867127SCHEMBL643536CHEMBL378534orb1984447HMS1542F05

데이터베이스 식별자

CAS: 60875-16-3
PubChem CID: 109029
DTXSID: DTXSID8044963
ChEMBL: CHEMBL378534
EC Number: 262-509-6
Nikkaji: J236.214G

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 70 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 16
형식 전하: 0
복잡도: 343

실험 및 물리화학적 성질

Collision Cross Section146.2 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8044963]

물리화학적 성질

녹는점: 285 °C · 285 °C (dec.) (lit.)
끓는 점: 358.89 °C · 358.89°C (rough estimate)
밀도: 1.2699 · 1.2699 (rough estimate)
굴절률: 1.53 · 1.5300 (estimate)
저장 조건: Refrigerator
용해도: DMSO(약간 용해됨, 가열), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.31 · 4.31±0.10(Predicted)
색상: 연한 노란색에서 노란색까지
InChI: 1S/C11H10N2O3/c1-7-6-10(14)13(12-7)9-4-2-8(3-5-9)11(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKey: CUGBBQWDGCXWNB-UHFFFAOYSA-N
SMILES: CC1=NN(C(=O)C1)c2ccc(cc2)C(O)=O
EPA: 4 · Benzoic acid, 4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)- (60875-16-3)

화학적 성질

CREAM TO LIGHT ORANGE-BROWN FINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 4건

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 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-: ACTIVE

응용 분야

일반 설명The pharmacological activity of 4-(3-methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid was studied.

공급사100 곳

Wuhan Godbullraw Chemical Co.,ltd+86-18986288449 · [email protected]

湖北博杰生物科技有限公司0713-2060728 15629612610

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]

Shaanxi Cuikang Pharmaceutical Technology Co., Ltd+86-13119157289 · [email protected]

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