메틸5-(메틸술포닐)-1H-인돌-2-카르복실레이트

Methyl 5-(methylsulfonyl)-1H-indole-2-carboxylate

HCID 735868CAS 205873-28-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1cc2cc(S(C)(=O)=O)ccc2[nH]1
InChIKey: NVOKZHQKGPZQFP-UHFFFAOYSA-N
분자식: C11H11NO4S
평균 분자량: 253.28 g/mol
단동위원소 질량: 253.04087883

이름 및 식별자

우선 이름: Methyl 5-(methylsulfonyl)-1H-indole-2-carboxylate
IUPAC: methyl 5-methylsulfonyl-1H-indole-2-carboxylate
현지명: 메틸5-(메틸술포닐)-1H-인돌-2-카르복실레이트
영어명: Methyl 5-(methylsulfonyl)-1H-indole-2-carboxylate
분자식: C11H11NO4S
분자량: 253.27

이름 및 동의어

Methyl 5-(methylsulfonyl)-1H-indole-2-carboxylateRefChem:816777205873-28-5methyl 5-methylsulfonyl-1H-indole-2-carboxylateMFCD00216478C11H11NO4Smethyl 5-(methylsulfonyl)indole-2-carboxylate1H-Indole-2-carboxylic acid, 5-(methylsulfonyl)-, methyl estermethyl 5-metmethyl 5-methylsulphonylindole-2-carboxylateOprea1_8362785-methanesulfonylindole-2-carboxylic acid methyl ester

이름 더 보기

메틸5-(메틸술포닐)-1H-인돌-2-카르복실레이트LABOTEST-BB LT00441289METHYL 5-METHYLSULFONYLINDOLE-2-CARBOXYLATEMethyl 5-methylsulphonylindole-2-carboxylate,95%2-(Methoxycarbonyl)-5-(methylsulphonyl)-1H-indole3-methyl-5-methylsulfonyl-1H-indole-2-carboxylateMethyl 5-Methylsulphonylindole-2-carboxylate, 95% 2.5GRMethyl 5-(methylsulphonyl)-1H-indole-2-carboxylate 95+%5-(METHYLSULFONYL)-INDOLE-2-CARBOXYLIC ACID METHYL ESTER

SCHEMBL25761165-(Methylsulfonyl)indole-2-carboxylic acid methyl esterDTXSID50352869NVOKZHQKGPZQFP-UHFFFAOYSA-NSBB057595AKOS015852541BP-12384DS-13628

데이터베이스 식별자

CAS: 205873-28-5
PubChem CID: 735868
DTXSID: DTXSID50352869
EC Number: 674-201-2
Nikkaji: J1.411.535H

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 84.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 17
형식 전하: 0
복잡도: 400

물리화학적 성질

녹는점: 175 · 175-179 °C
끓는 점: 508.1 · 508.1±43.0 °C(Predicted)
밀도: 1.3854 · 1.3854 (rough estimate)
굴절률: 1.479 · 1.4790 (estimate)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 13.49 · 13.49±0.30(Predicted)

화학적 성질

off-white to yellow amorphous powder

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, P317, 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.