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 |
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 ℃ at 760 mmHg |
Density: | 1.428 g/cm3 |
Appearance: | Off white to grey powder |
LogP: | 3.22560 |
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 |
Publication Number | Title | Priority Date |
WO-2021207549-A1 | Kinase inhibitors | 20200410 |
CN-110294758-A | 2- replaces 5,6- dihydro-pyrazolo [5,1- α] 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 |
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 |
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Related Functional Groups
Quinoline/Isoquinoline
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