5-Bromo-1,2,3,4-tetrahydroisoquinoline - CAS 81237-69-6

Catalog:	BB036633
Product Name:	5-Bromo-1,2,3,4-tetrahydroisoquinoline
CAS:	81237-69-6
Synonyms:	5-bromo-1,2,3,4-tetrahydroisoquinoline; 5-bromo-1,2,3,4-tetrahydroisoquinoline

Technical Data

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Computed Properties

IUPAC Name:	5-bromo-1,2,3,4-tetrahydroisoquinoline
Description:	5-Bromo-1,2,3,4-tetrahydroisoquinoline (CAS# 81237-69-6) is used to prepare Vaniprevir (MK-7009), a macrocyclic hepatitis C Virus NS3/4a protease inhibitor.
Molecular Weight:	212.09
Molecular Formula:	C9H10BrN
Canonical SMILES:	C1CNCC2=C1C(=CC=C2)Br
InChI:	InChI=1S/C9H10BrN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,11H,4-6H2
InChI Key:	IZCCDTQAIOPIGY-UHFFFAOYSA-N
Boiling Point:	294.331 °C at 760 mmHg
Density:	1.428 g/cm³
Appearance:	Off white to grey powder
LogP:	3.22560

Publication Number	Title	Priority Date
WO-2021207549-A1	Kinase inhibitors	20200410
CN-110294758-A	2- replaces 5,6- dihydro-pyrazolo [5,1- Î±] isoquinolin, derivative and its synthetic method	20190706
WO-2020061261-A1	Inhibiting ubiquitin specific peptidase 9x	20180919
CN-113164571-A	Inhibition of ubiquitin-specific peptidase 9X	20180919
KR-20210061400-A	Inhibition of ubiquitin specific peptidase 9X	20180919

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Related Functional Groups

Quinoline/Isoquinoline

[1936054-65-7]
2,4-Dichloro-3,6-dimethylquinoline
[938459-19-9]
2-Chloro-4-methyl-7-(methylthio)quinoline
[361982-79-8]
2-Chloro-4-methyl-7,8-dihydro-6H-cyclopenta[g]quinoline
[91092-92-1]
3-Carbomethoxy-1,2,3,4-tetrahydroisoquinoline-1,4-dione
[938001-63-9]
9-Chloro-1-methyl-5,6,7,8-tetrahydro-1H-pyrazolo[4,3-b]quinoline
[892874-65-6]
2,7-Dimethylquinoline-3-carboxylic acid ethyl ester

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GHS Hazard Statement:	H302+H332 (50%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	138
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	210.99966
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	210.99966
Rotatable Bond Count:	0
Topological Polar Surface Area:	12 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2