CAS 142335-42-0 (3S)-2-((tert-butoxy)carbonyl)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (HCID 6712312)

基本情報

CAS: 142335-42-0
標準SMILES: CC(C)(C)OC(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)O
InChIKey: ZJYIVHWYSNWCSX-LBPRGKRZSA-N
分子式: C15H19NO5
平均分子量: 293.31 g/mol
単同位体質量: 293.12632271

名称と識別子

優先名称: (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
現地名: BOC-7-ヒドロキシ-(S)-1,2,3,4-テトラヒドロイソキノリン-3-カルボン酸
英語名: Boc-7-hydroxy-Tic-OH
分子式: C15H19NO5
分子量: 293.32

名称と別名

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

名称をさらに表示

BOC-7-ヒドロキシ-(S)-1,2,3,4-テトラヒドロイソキノリン-3-カルボン酸BOC-L-7-ヒドロキシ-1,2,3,4-テトラヒドロイソキノリン-3-カルボン酸BOC-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

物性

構造計算による物性

XLogP: 1.9
極性表面積: 87.1 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 21
形式電荷: 0
複雑度: 417

物理化学的性質

融点: 252 · 252-257 °C
沸点: 496.7 · 496.7±45.0 °C(Predicted)
比重(密度): 1.302 · 1.302±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Sealed in dry,2-8°C
酸解離定数(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

安全と法規制

GHS分類

GHS Classification · 4 件

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.