Basic information
- Standard SMILES
CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O=C(O)c1ccccc1- InChIKey
JPRXYLQNJJVCMZ-UHFFFAOYSA-N- Molecular formula
- C22H25N5O2
- Average molar mass
- 391.5 g/mol
- Monoisotopic mass
- 391.20082506
Names & identifiers
- Preferred name
- Rizatriptan Benzoate
- IUPAC
- benzoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
Names & synonyms
Rizatriptan benzoate145202-66-0Maxalt-MLTRIZAFILMWR978S7QHHNSC-758919L 705126L 705,126L-705,126DTXSID201629371H-Indole-3-ethanamine, N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-, monobenzoateSYMBRAVO COMPONENT RIZATRIPTAN BENZOATE
Show more names
3-(2-(Dimethylamino)ethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)indole monobenzoate3-[2-(Dimethylamino)ethyl]-5-(1H-1,2,4-triazol-1-ylmethyl)indole monobenzoateRefChem:58236Rizatriptan Benzoate ODTDTXCID80854281H-Indole-3-ethanamine, N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-, benzoate (1:1)604-465-6Maxalt
Database identifiers
- CAS
145202-66-0- PubChem CID
- 77997
- DTXSID
DTXSID20162937- ChEMBL
CHEMBL1201032- ChEBI
CHEBI:8875- UNII
- WR978S7QHH
- EC Number
- 604-465-6
Properties
Computed structural properties
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 412
Experimental & physicochemical properties
Collision Cross Section160.6 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (35.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (72.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H336 (36.2%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]；H360 (38.3%): May damage fertility or the unborn child [Danger Reproductive toxicity]；H361 (24.8%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]；H372 (35.6%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P318, P319, P330, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 149 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (35.6%)；Eye Irrit. 2 (72.5%)；STOT SE 3 (36.2%)；Repr. 1B (38.3%)；Repr. 2 (24.8%)；STOT RE 1 (35.6%)
Toxicology
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Rizatriptan benzoate
vLess-DILI-concern
0
No match
DOI:10.1016/j.drudis.2016.02.015
Chemistry & industry
Pharmacology
FDA Pharmacological Classification
RIZATRIPTAN BENZOATE
Serotonin 1d Receptor Agonists [MoA]; Serotonin-1b and Serotonin-1d Receptor Agonist [EPC]; Serotonin 1b Receptor Agonists [MoA]
RIZATRIPTAN BENZOATE ODT
Serotonin 1d Receptor Agonists [MoA]; Serotonin-1b and Serotonin-1d Receptor Agonist [EPC]; Serotonin 1b Receptor Agonists [MoA]
MeSH Pharmacological ClassificationEndogenous compounds and drugs that bind to and activate SEROTONIN RECEPTORS. Many serotonin receptor agonists are used as ANTIDEPRESSANTS; ANXIOLYTICS; and in the treatment of MIGRAINE DISORDERS.
Uses & manufacturing
UsesUse (kg) in USA (2002): 57；Consumption (g per capita) in the USA (2002): 0.000202；Calculated removal (%): 22.2
Related reactions
1 records
Linked notes
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