2-(tert-butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid CAS#: 851784-82-2; ChemWhat Code: 1247771

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name2-(tert-butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
IUPAC Name5,7-dichloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
Molecular StructureStructure of 5,7-Dichloro-3,4-dihydro-2,6(1H)-isoquinolinedicarboxylic acid 2-(1,1-dimethylethyl) ester CAS 851784-82-2
CAS Registry Number 851784-82-2
EINECS NumberNo data available
MDL NumberMFCD22370640
Beilstein Registry NumberNo data available
Synonyms2-(tert-butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid, 5,7-dichloro-2-tert-butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid, BOC-dichloro quinoline acid
Molecular FormulaC15H17Cl2NO4
Molecular Weight346.21
InChIInChI=1S/C15H17Cl2NO4/c1-15(2,3)22-14(21)18-5-4-9-8(7-18)6-10(16)11(12(9)17)13(19)20/h6H,4-5,7H2,1-3H3,(H,19,20)
InChI KeyJXBQRXIJBFUZMR-UHFFFAOYSA-N
Canonical SMILESCC(C)(C)OC(=O)N1CCc2c(cc(c(c2Cl)C(=O)O)Cl)C1
Patent Information
Patent IDTitlePublication Date
WO2019/73325NOVEL PROCESS FOR THE PREPARATION OF LIFITEGRAST2019

Physical Data

AppearanceWhite powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1H
Description (Mass Spectrometry)Comment (Mass Spectrometry)
electrospray ionisation (ESI), spectrum
ESI (Electrospray ionisation)Molecular peak

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 2-(tert-butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid CAS 851784-82-2
Route of Synthesis (ROS) of 2-(tert-butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid CAS 851784-82-2
ConditionsYield
With hydrogenchloride In dichloromethane at 25℃; for 5h; Reagent/catalyst; Temperature; Inert atmosphere;92%

Safety and Hazards

GHS Hazard StatementsNot Classified

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS Code294200
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight346.21
logP3.738
HBA5
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)66.84
Rotatable Bond (RotB)4
Matching Veber Rules2
Use Pattern
2-(tert-butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid CAS#: 851784-82-2 used as organic intermediate.
2-(tert-butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid CAS#: 851784-82-2 used as pharmaceutical intermediates.

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