BOC-7-하이드록시-TIC-OH

(3S)-2-((tert-butoxy)carbonyl)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

HCID 6712312

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 142335-42-0
표준 SMILES: CC(C)(C)OC(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)O
InChIKey: ZJYIVHWYSNWCSX-LBPRGKRZSA-N
분자식: C15H19NO5
평균 분자량: 293.31 g/mol
단동위원소 질량: 293.12632271

이름 및 식별자

우선 이름: (3S)-2-((tert-butoxy)carbonyl)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
IUPAC: (3S)-7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
현지명: BOC-7-하이드록시-TIC-OH
영어명: Boc-7-hydroxy-Tic-OH
분자식: C15H19NO5
분자량: 293.32

이름 및 동의어

142335-42-0(3S)-2-[(tert-butoxy)carbonyl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid(3S)-2-((tert-butoxy)carbonyl)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acidRefChem:401218994-779-2(S)-2-(tert-Butoxycarbonyl)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acidBOC-7-HYDROXY-TIC-OHBoc-L-Tic(7-OH)-OHMFCD00671683Boc-Tic(7-OH)-OH(s)-2-boc-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acidBoc-L-7-Hydroxy-Tic

이름 더 보기

BOC-7-하이드록시-TIC-OHBOC-L-TIC(OH)-OHBOC-HYDROXY-TIC-OHBOC-TIC(7-HYDROXY)-OH(Tert-Butoxy)Carbonyl L-7-Hydroxy-Tic

(3S)-2-tert-butoxycarbonyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid(3S)-7-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acidNSC667003Boc-H-Tic(OH)-OHBoc-7-hydroxy-L-Tic-OHBoc-(3S)-1,2,3,4-tetrahydroisoquinoline-7-hydroxy-3-carboxylic acidBoc-L-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic AcidZJYIVHWYSNWCSX-LBPRGKRZSA-N

데이터베이스 식별자

CAS: 142335-42-0
PubChem CID: 6712312
ChEMBL: CHEMBL1997626
EC Number: 994-779-2

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 87.1 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 21
형식 전하: 0
복잡도: 417

물리화학적 성질

녹는점: 252 · 252-257 °C
끓는 점: 496.7 · 496.7±45.0 °C(Predicted)
밀도: 1.302 · 1.302±0.06 g/cm3(Predicted)
저장 조건: 2 · Sealed in dry,2-8°C
산도 계수 (pKa): 2.91 · 2.91±0.20(Predicted)
InChI: InChI=1S/C15H19NO5/c1-15(2,3)21-14(20)16-8-10-6-11(17)5-4-9(10)7-12(16)13(18)19/h4-6,12,17H,7-8H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKey: ZJYIVHWYSNWCSX-LBPRGKRZSA-N
SMILES: C1C2=C(C=CC(O)=C2)C[C@@H](C(O)=O)N1C(OC(C)(C)C)=O

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.