Rizatriptan Benzoate

HCID 77997CAS 145202-66-0

基本情報

標準SMILES: CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O=C(O)c1ccccc1
InChIKey: JPRXYLQNJJVCMZ-UHFFFAOYSA-N
分子式: C22H25N5O2
平均分子量: 391.5 g/mol
単同位体質量: 391.20082506

名称と識別子

優先名称: Rizatriptan Benzoate
IUPAC: benzoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine

名称と別名

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

名称をさらに表示

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

データベース識別子

CAS: 145202-66-0
PubChem CID: 77997
DTXSID: DTXSID20162937
ChEMBL: CHEMBL1201032
ChEBI: CHEBI:8875
UNII: WR978S7QHH
EC Number: 604-465-6

物性

構造計算による物性

極性表面積: 87 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 6
重原子数: 29
形式電荷: 0
複雑度: 412

実験および物理化学的性質

Collision Cross Section160.6 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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%)

毒性情報

Drug Induced Liver Injury · 6 件

Drug Induced Liver Injury Rank (DILIrank 2.0)

Rizatriptan benzoate

vLess-DILI-concern

No match

DOI:10.1016/j.drudis.2016.02.015

化学と産業

薬理情報

FDA Pharmacological Classification · 4 件

RIZATRIPTAN BENZOATE

Serotonin 1d Receptor Agonists [MoA]; Serotonin-1b and Serotonin-1d Receptor Agonist [EPC]; Serotonin 1b Receptor Agonists [MoA]

RIZATRIPTAN BENZOATE ODT