메틸1-메틸-3-인다졸카르복실레이트

Methyl 1-methyl-1H-indazole-3-carboxylate

HCID 13900574

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 109216-60-6
표준 SMILES: COC(=O)c1nn(C)c2ccccc12
InChIKey: MTCWFNXKOCOIJV-UHFFFAOYSA-N
분자식: C10H10N2O2
평균 분자량: 190.2 g/mol
단동위원소 질량: 190.07422756

이름 및 식별자

우선 이름: Methyl 1-methyl-1H-indazole-3-carboxylate
IUPAC: methyl 1-methylindazole-3-carboxylate
현지명: 메틸1-메틸-3-인다졸카르복실레이트
영어명: Methyl 1-methyl-3-indazolecarboxylate
분자식: C10H10N2O2
분자량: 190.2

이름 및 동의어

Methyl 1-methyl-1H-indazole-3-carboxylate109216-60-6DTXSID80552092RefChem:353355DTXCID80502875methyl 1-methylindazole-3-carboxylateMFCD03840643METHYL 1-METHYL-3-INDAZOLECARBOXYLATE1-METHYL-INDAZOLE-3-CARBOXYLIC METHYL ESTER1H-INDAZOLE-3-CARBOXYLIC ACID, 1-METHYL-, METHYL ESTERGranisetron Impurity 25Methyl-d3 1-Methyl-d3-1H-indazole-3-carboxylate

이름 더 보기

메틸1-메틸-3-인다졸카르복실레이트Indisetron Impurity 10Methyl 1-methylindozole-3-carboxylateMETHYL-N-METHYL-INDOZOLE-3-CARBOXYLATEMETHYL-N-METHYL-INDAZOLE-3-CARBOXYLATEMethyl 1-methyl-1H-indazol-3-carboxylatemethyl 1-methyl-1H-indazole-3-carboxylate - [M9330]

SCHEMBL1563104SCHEMBL31302274MTCWFNXKOCOIJV-UHFFFAOYSA-N1-METHYL-1H-INDAZOLE-3-CARBOXYLIC ACID METHYL ESTERJEA21660Methyl-1-methylindazole-3-carboxylateAKOS006276726AB16482

데이터베이스 식별자

CAS: 109216-60-6
PubChem CID: 13900574
DTXSID: DTXSID80552092
EC Number: 995-373-8

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 44.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 232

물리화학적 성질

녹는점: 75 · 75-77 °C(Solv: benzene (71-43-2))
끓는 점: 313.1 · 313.1±15.0 °C(Predicted)
밀도: 1.23 · 1.23±0.1 g/cm3(Predicted)
저장 조건: Store at room temperature
용해도: 클로로포름(난용성), DMSO (약간 용해됨), 메탄올 (약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): -0.9 · -0.90±0.50(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1S/C10H10N2O2/c1-12-8-6-4-3-5-7(8)9(11-12)10(13)14-2/h3-6H,1-2H3
InChIKey: MTCWFNXKOCOIJV-UHFFFAOYSA-N
SMILES: N1(C)C2=C(C=CC=C2)C(C(OC)=O)=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.