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(S)-1,2,3,4-四氢-6,7-二甲氧基-3-异喹啉羧酸盐酸盐 | 82586-62-7

(S)-1,2,3,4-四氢-6,7-二甲氧基-3-异喹啉羧酸盐酸盐
(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
82586-62-7
C12H16ClNO4
273.712742805481
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:(S)-1,2,3,4-四氢-6,7-二甲氧基-3-异喹啉羧酸盐酸盐结构式
253660019
名称和标识符
MDL MFCD01861226
InChIKey ROWPWZMWICGKBY-FVGYRXGTSA-N
Inchi 1S/C12H15NO4.ClH/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2;/h4-5,9,13H,3,6H2,1-2H3,(H,14,15);1H/t9-;/m0./s1
SMILES C([C@H]1NCC2C=C(C(=CC=2C1)OC)OC)(=O)O.Cl
别名信息
- 中文别名 -
  • (S)-1,2,3,4-四氢-6,7-二甲氧基-3-异喹啉羧酸盐酸盐
  • 异喹啉酸盐酸盐
  • (S)-(-)-6,7-二甲氧基-1,2,3,4-四氢异喹啉-3-羧酸盐酸盐
  • (S)-6,7 - 二甲氧基-1,2,3,4 - 四氢-3 -异喹啉盐酸盐
  • (S)-1,2,3,4-四氢-6,7-二甲氧基-3-异喹啉盐酸盐
  • (S)-(-)-6,7-二甲氧基-1,2,3,4-四氢异喹啉-3-甲酸盐酸盐
  • S-四氢异喹啉
  • 莫西普利相关物质E
  • 莫西普利杂质E
  • 莫昔普利杂质E
- 英文别名 -
  • (S)-6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
  • 1,2,3,4-tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid hydrochloride
  • 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
  • Moexipril Intermediate
  • (S)-(-)-6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid Hydrochloride
  • ((S)-1,2,3,4-Tetrahydro-6,7-Dimethoxy-3-Isoquinoline Hydrochloride
  • (3S)-
  • (3S)-1,2,3,4-Tetrahy
  • (3S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic Acid Hydrochloride
  • (S)-6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID HYDROCHORIDE
  • (S)-(-)-6,7-DIMETHOX-1,2,3,4-TETRAHYDROI
  • (S)-(-)-6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid
  • (S)-1,2,3,4-tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid
  • (S)-6,7-dimethoxy-1,2,3,4-tetrahydro-3-isoquinolin
  • 1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID HYDROCHLORIDE
  • 1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID HYDROCHORIDE
  • 6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID HYDROCHORIDE
  • 3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride, (3S)- (9CI)
  • 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-6,7-dimethoxy-,hydrochloride, (S)-
  • (S)-6,7-Dimethoxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid hydrochloride
  • IN2U440Y6D
  • Moexipril related compound E
  • (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid, chloride
  • Moexipril related compound E [USP]
  • Moexipril related compound E RS [USP]
  • 6,7-Dime
  • (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
  • (3S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid hydrochloride (1:1) (ACI)
  • 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride, (3S)- (9CI)
  • 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride, (S)- (ZCI)
  • ROWPWZMWICGKBY-FVGYRXGTSA-N
  • MFCD01861226
  • CS-WAA0111
  • 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride, (S)-
  • Q27280802
  • TS-00925
  • (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid Hydrochloride
  • (S)-(-)-6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride, 97%
  • CS-0035068
  • J-502317
  • (3S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic Acid HCl
  • AC-9337
  • 82586-62-7
  • (S)-6,7-Dimethoxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid, HCl
  • 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride, (-)-
  • AKOS015889775
  • (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
  • hydrochloride
  • A846429
  • SCHEMBL7221540
  • (S)-6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid HCl
  • (S)-6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid, hydrochloride
  • 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride (1:1), (3S)-
  • (S)-(-)-6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
  • D4375
  • (S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic Acid Hydrochloride
  • AKOS007930124
  • (S)-6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylicacidhydrochloride
  • (S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
  • UNII-IN2U440Y6D
物化性质
实验特性
LogP 1.93350
PSA 67.79000
沸点 434.8ºC at 760 mmHg
熔点 280-285 °C (lit.)
蒸气压 No data available
闪点 216.7 ºC
颜色与性状 白色粉末
溶解性 未确定
计算特性
精确分子量 273.07700
氢键供体数量 3
氢键受体数量 5
可旋转化学键数量 3
同位素质量 273.077
重原子数量 18
复杂度 284
同位素原子数量 0
确定原子立构中心数量 0
不确定原子立构中心数量 1
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 2
疏水参数计算参考值(XlogP)
互变异构体数量
表面电荷 0
拓扑分子极性表面积 67.8
海关数据
海关编码 2933499090
海关数据

中国海关编码:

2933499090

概述:

2933499090. 其他含喹琳或异喹啉环系的化合物〔但未进一步稠合的〕. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素:

品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期

Summary:

2933499090. other compounds containing in the structure a quinoline or isoquinoline ring-system (whether or not hydrogenated), not further fused. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

合成路线

合成路线:4 步

反应条件:
参考文献:
Optically pure (S)-6,7-dimethoxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid and asymmetric hydrogenation studies related to its preparation
O'Reilly, N. J.; et al, Synthesis, 1990, (7), 550-6

合成路线:2 步

反应条件:
参考文献:
Optically pure (S)-6,7-dimethoxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid and asymmetric hydrogenation studies related to its preparation
O'Reilly, N. J.; et al, Synthesis, 1990, (7), 550-6

合成路线:1 步

反应条件:
参考文献:
The comparison in enantioseparation ability of the chiral stationary phases with single and mixed selector - The selectors derived from two D-tartrates
Chen, Jun; et al, Chirality, 2011, 23(3), 228-236

合成路线:5 步

反应条件:
参考文献:
Optically pure (S)-6,7-dimethoxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid and asymmetric hydrogenation studies related to its preparation
O'Reilly, N. J.; et al, Synthesis, 1990, (7), 550-6

合成路线:1 步

反应条件:
参考文献:
Optically pure (S)-6,7-dimethoxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid and asymmetric hydrogenation studies related to its preparation
O'Reilly, N. J.; et al, Synthesis, 1990, (7), 550-6

合成路线:1 步

反应条件:
参考文献:
Continuous flow synthesis of ACE inhibitors from N-substituted L-alanine derivatives
Breen, Christopher P. ; et al, Chemistry - A European Journal, 2019, 25(64), 14527-14531

合成路线:3 步

反应条件:
参考文献:
Optically pure (S)-6,7-dimethoxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid and asymmetric hydrogenation studies related to its preparation
O'Reilly, N. J.; et al, Synthesis, 1990, (7), 550-6
专业数据库参考
PubChemId 253660019
参考资料
Reaxys RN 3658889
化合物详情(旧版)

SMILES

Cl.COC1=C(OC)C=C2C(CNC(C(O)=O)C2)=C1

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