Basic information
- CAS
84625-59-2- Standard SMILES
c1ccc(C(c2ccccc2)N2CCN(CCCC3(c4ccccc4)OCCO3)CC2)cc1- InChIKey
LRMJAFKKJLRDLE-UHFFFAOYSA-N- Molecular formula
- C29H34N2O2
- Average molar mass
- 442.6 g/mol
- Monoisotopic mass
- 442.26202833
Overview
Dotarizine is an N-alkylpiperazine in which the two amino hydrogens of piperazine have been replaced by diphenylmethyl and 3-(2-phenyl-1,3-dioxolan-2-yl)propyl groups. A calcium channel blocker and serotonin (5-HT2) receptor antagonist used in the treatment of migraine. It has a role as a vasodilator agent, a calcium channel blocker and a serotonergic antagonist. It is a dioxolane, a N-alkylpiperazine and a cyclic ketal.
Names & identifiers
- Preferred name
- Dotarizine
- IUPAC
- 1-benzhydryl-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine
- English name
- DOTARIZINE
- Molecular formula
- C29H34N2O2
- Molecular weight
- 442.59
Names & synonyms
DOTARIZINE84625-59-2DotarizinaDotarizinumDTXSID60233630IO7663S6D3CHEBI:1380331-(Diphenylmethyl)-4-(3-(2-phenyl-1,3-dioxolan-2-yl)propyl)piperazine1-(diphenylmethyl)-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazineRefChem:1356891-(diphenylmethyl)-4-(3-(2-phenyl-1,3-dioxalen-2-yl)propyl)piperazineDTXCID90156121
Show more names
Dotaricin1-(DIPHENYLMETHYL)-4-[3-(2-PHENYL-1,3-DIOXOLAN-2-YL)]PIPERAZINE1-(diphenylmethyl)-4-(3-(2-phenyl-1,3-dioxolan-2-yl)propyl)-piperazin1-(DIPHENYLMETHYL)-4-[3-(2-PHENYL-1,3-DIOXOLAN-2-YL)PROPYL]-PIPERAZINEPiperazine, 1-(diphenylmethyl)-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]-
Dotarizine [INN]1-benzhydryl-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazineDotarizinum [Latin]Dotarizina [Spanish]UNII-IO7663S6D3FI-6026DOTARIZINE [MI]MLS006010920
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 24.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 534
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 100 · 100-1010C
- form
- White to off-white solid.
- color
- White Crystalline
- CAS DataBase Reference
- 84625 · 84625-59-2
- FDA UNII
- 7663 S6D3 · IO7663S6D3
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
A class of drugs that act by selective inhibition of calcium influx through cellular membranes.
Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or SEROTONIN RECEPTOR AGONISTS.
Drugs used to cause dilation of the blood vessels.
Applications
UsesAntimigraine.
Suppliers8 total
Aladdin Scientific[email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Additional notes
Related reactions
0 records
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Compound notes
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