2-(Toluene-4-sulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid

2-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid · 2-[(4-methylphenyl)sulfonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid · 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-2-[(4-methylphenyl)sulfonyl]-

https://huagongshe.com/ko/chemical/2787219

2-(Toluene-4-sulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid 분자 구조식

식별자 및 물리적 특성

CAS No.	36842-73-6
분자식	C17H17NO4S
평균 분자량	331.4 g/mol
단동위원소 질량	331.0878292 g/mol
SMILES	Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIKey	AIQIQJGSMJPTIG-UHFFFAOYSA-N
PubChem CID	2787219
EC No.	803-678-3

화학 및 물리적 성질

XLogP	2.6
극성 표면적	83.1
수소 결합 공여자 수	1
수소 결합 수용자 수	5
회전 가능 결합 수	3
무거운 원자 수	23
형식 전하	0
복잡도	533
끓는 점	553.5±60.0 °C(Predicted)
밀도	1.363±0.06 g/cm3(Predicted)
pKa(산도 계수)	3.30±0.20(Predicted)

안전 및 규제

GHS 분류	WarningH302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (100%)

GHS 분류

WarningH302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard Classes and Categories

Acute Tox. 4 (100%)