3,4-Dihydro-6,7-dimethoxyisoquinoline Hydrochloride - CAS 20232-39-7
Catalog: |
BB015727 |
Product Name: |
3,4-Dihydro-6,7-dimethoxyisoquinoline Hydrochloride |
CAS: |
20232-39-7 |
Synonyms: |
Tetrabenazine Impurity 5 |
Related CAS: | 3382-18-1 (free base)
|
IUPAC Name: | 6,7-dimethoxy-3,4-dihydroisoquinoline;hydrochloride |
Description: | 3,4-Dihydro-6,7-dimethoxyisoquinoline Hydrochloride is used in the synthesis of Tetrabenazine, which is a VMAT inhibitor used in the treatment of hyperkinetic movement disorder. |
Molecular Weight: | 227.69 |
Molecular Formula: | C11H14ClNO2 |
Canonical SMILES: | COC1=C(C=C2C=NCCC2=C1)OC.Cl |
InChI: | InChI=1S/C11H13NO2.ClH/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2;/h5-7H,3-4H2,1-2H3;1H |
InChI Key: | PQXVEYYRJHMTEV-UHFFFAOYSA-N |
Boiling Point: | 322.9°C at 760 mmHg |
Melting Point: | 185-187°C (dec.) |
Purity: | ≥95% |
Solubility: | Slightly soluble in DMSO, Methanol, Water |
Appearance: | Off-white to pale yellow solid |
Storage: | Store at 2-8°C |
MDL: | MFCD00143492 |
LogP: | 1.91640 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021050977-A1 | Processes for the synthesis of valbenazine | 20190913 |
US-2018263972-A1 | Analogs of deutetrabenazine, their preparation and use | 20170315 |
WO-2018170214-A1 | Analogs of deutetrabenazine, their preparation and use | 20170315 |
US-10479787-B2 | Process for preparation of tetrabenazine and deutetrabenazine | 20160422 |
US-2019135803-A1 | Novel process for preparation of tetrabenazine and deutetrabenazine | 20160422 |
Complexity: | 217 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 227.0713064 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 227.0713064 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 30.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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