CAS 441065-34-5 1,1-Dimethylethyl 3,4-dihydro-5-(hydroxymethyl)-2(1H)-isoquinolinecarboxylate (HCID 69561216)

기본 정보

CAS: 441065-34-5
표준 SMILES: CC(C)(C)OC(=O)N1CCc2c(CO)cccc2C1
InChIKey: FFIPQWOPKSEGKY-UHFFFAOYSA-N
분자식: C15H21NO3
평균 분자량: 263.33 g/mol
단동위원소 질량: 263.15214353

이름 및 식별자

우선 이름: 1,1-Dimethylethyl 3,4-dihydro-5-(hydroxymethyl)-2(1H)-isoquinolinecarboxylate
IUPAC: tert-butyl 5-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
영어명: 2-N-Boc-5-hydroxymethyl-3,4-dihydro-1H-isoquinoline
분자식: C15H21NO3
분자량: 263.33

이름 및 동의어

441065-34-5tert-butyl 5-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylateDTXSID9011396651,1-Dimethylethyl 3,4-dihydro-5-(hydroxymethyl)-2(1H)-isoquinolinecarboxylateRefChem:410059DTXCID601571286826-362-72-N-Boc-5-hydroxymethyl-3,4-dihydro-1H-isoquinolinetert-butyl 5-(hydroxymethyl)-3,4-dihydroisoquinoline-2(1H)-carboxylatetert-butyl 5-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylateMFCD22127162SCHEMBL5774734

이름 더 보기

2-Boc-5-(Hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-5-(hydroxymethyl)-, 1,1-dimethylethyl ester

SCHEMBL29554603FFIPQWOPKSEGKY-UHFFFAOYSA-NRSA06534SB37199DB-433568CS-0146220G74588EN300-4357517

데이터베이스 식별자

CAS: 441065-34-5
PubChem CID: 69561216

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 49.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 19
형식 전하: 0
복잡도: 324

물리화학적 성질

저장 조건: Store at room temperature

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.