Tert-butyl 5-formyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

HCID 22335239CAS 441065-33-4

기본 정보

표준 SMILES: CC(C)(C)OC(=O)N1CCc2c(C=O)cccc2C1
InChIKey: QWUSESRHYCFCOW-UHFFFAOYSA-N
분자식: C15H19NO3
평균 분자량: 261.32 g/mol

이름 및 식별자

우선 이름: Tert-butyl 5-formyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
IUPAC: tert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
영어명: 2-N-Boc-5-formyl-3,4-dihydro-1H-isoquinoline
분자식: C15H19NO3
분자량: 261.32

이름 및 동의어

441065-33-4tert-butyl 5-formyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylateRefChem:894225843-066-32-N-Boc-5-formyl-3,4-dihydro-1H-isoquinolinetert-Butyl 5-formyl-3,4-dihydroisoquinoline-2(1H)-carboxylatetert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl esterMFCD10700125SCHEMBL5880442SCHEMBL29554774QWUSESRHYCFCOW-UHFFFAOYSA-N

이름 더 보기

2-Boc-1,2,3,4-tetrahydroisoquinoline-5-carbaldehydetert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate - [AC78437]2(1H)-Isoquinolinecarboxylic acid, 5-formyl-3,4-dihydro-, 1,1-dimethylethyl ester

RSA06533SB37198DB-174018CS-0146219EN300-156480G75979Z1505692384tert-butyl5-formyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

데이터베이스 식별자

CAS: 441065-33-4
PubChem CID: 22335239
EC Number: 843-066-3
Nikkaji: J2.331.187I

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 46.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 19
형식 전하: 0
복잡도: 348

물리화학적 성질

끓는 점: 396.7 · 396.7±42.0 °C(Predicted)
밀도: 1.155 · 1.155±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C, stored under nitrogen
산도 계수 (pKa): -1.58 · -1.58±0.20(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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.