1H-Indazole-3-carboxylic acid, 1-methyl-

HCID 689105CAS 50890-83-0

기본 정보

표준 SMILES: Cn1nc(C(=O)O)c2ccccc21
InChIKey: OVVDFORZEGKEJM-UHFFFAOYSA-N
분자식: C9H8N2O2
평균 분자량: 176.17 g/mol
단동위원소 질량: 176.0585775

이름 및 식별자

우선 이름: 1H-Indazole-3-carboxylic acid, 1-methyl-
IUPAC: 1-methylindazole-3-carboxylic acid
영어명: 1-Methylindazole-3-carboxylic acid
분자식: C9H8N2O2
분자량: 176.17

이름 및 동의어

50890-83-01-methyl-1H-indazole-3-carboxylic acid1H-Indazole-3-carboxylic acid, 1-methyl-3-CARBOXY-1-METHYLINDAZOLEF9P5J2E2BURefChem:438536626-233-31-Methylindazole-3-carboxylic acidGranisetron EP impurity DMFCD002725691-Methylindazole-3-carboxylic Acid (Granisetron Impurity D)Granisetron Impurity 15

이름 더 보기

Granisetron Related CoMpound DAKOS BB-99793-DicyclohexylureaTIMTEC-BB SBB000193N'-DicyclohexylureaN-methylindazolic acid1-Methyl-indazole-3-acid

N-Methyl-indazole-3-carboxylic acid1-Methyl-1H-indazole-3-carboxylicacid1-Methyl-indazole-3-carboxylic acidGranisetron impurity DGranisetron intermediateUNII-F9P5J2E2BUAQ-358/41297702SCHEMBL496589

데이터베이스 식별자

CAS: 50890-83-0
PubChem CID: 689105
DTXSID: DTXSID10351050
UNII: F9P5J2E2BU
EC Number: 626-233-3
Nikkaji: J2.852.557E

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 220

물리화학적 성질

녹는점: 213 °C · 213 °C
끓는 점: 383.7 · 383.7±15.0 °C(Predicted)
밀도: 1.35 · 1.35±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 3.14 · 3.14±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
수용성: 물에 불용성. DMSO와 메탄올에 용해됩니다.
주요 응용: 의약품(소분자)
InChI: InChI=1S/C9H8N2O2/c1-11-7-5-3-2-4-6(7)8(10-11)9(12)13/h2-5H,1H3,(H,12,13)
InChIKey: OVVDFORZEGKEJM-UHFFFAOYSA-N
SMILES: N1(C)C2=C(C=CC=C2)C(C(O)=O)=N1

화학적 성질

Off White Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (87%): 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 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (87%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 22-36-36/37/38
hazard_code: Xn
safety_code: 26-36/37/39-22
위험 등급: IRRITANT
위험 참고 사항: Harmful
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도1-Methylindazole-3-carboxylic acid is used as important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used as a pharmaceutical adjuvant, Granisetron Impurity D.