Rizatriptan benzoate

C₂₂H₂₅N₅O₂CAS 145202-66-0391.48 g/mol

Open in Covalent MOL file

Carboxylic acid Tertiary amine

Properties

Molecular formula: C₂₂H₂₅N₅O₂
Molar mass: 391.48 g/mol
Exact mass: 391.2008 Da
logP: 3.30Crippen estimate
Polar surface area: 87.0 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 6

Hazards

Danger

H302 Harmful if swallowed35.6% of notifiers
H319 Causes serious eye irritation72.5% of notifiers
H336 May cause drowsiness or dizziness36.2% of notifiers
H360 May damage fertility or the unborn child38.3% of notifiers
H361 Suspected of damaging fertility or the unborn child24.8% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure35.6% of notifiers

Aggregated from 149 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P318, P319, P330, P337+P317, P403+P233, P405, P501

Identifiers

CAS number

145202-66-0

SMILES

CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O=C(O)c1ccccc1

InChIKey

JPRXYLQNJJVCMZ-UHFFFAOYSA-N

InChI

InChI=1S/C15H19N5.C7H6O2/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;8-7(9)6-4-2-1-3-5-6/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3;1-5H,(H,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

1H-Indole-3-ethanamine, N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-, benzoate (1:1)
1H-Indole-3-ethanamine, N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-, monobenzoate
MK 462
Maxalt
Rizora
Rizact 5
Ritza

Work with Rizatriptan benzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Benzoic acid65-85-0Free acid Rizatriptan144034-80-0Free base Denatonium3734-33-6Salt Sodium benzoate532-32-1Salt Ammonium benzoate1863-63-4Salt Calcium benzoate2090-05-3Salt Potassium benzoate582-25-2Salt Emamectin benzoate137512-74-4Salt Emamectin benzoate155569-91-8Salt Mercury benzoate583-15-3Salt Silver benzoate532-31-0Salt Ferric benzoate14534-87-3Salt

Similar compounds

Zolmitriptan139264-17-844 % similar Sumatriptan succinate103628-48-444 % similar Sumatriptan103628-46-242 % similar Almotriptan154323-57-642 % similar Almotriptan malate181183-52-839 % similar 5-Methoxy-N,N-dimethyltryptamine1019-45-039 % similar 3-(1H-1,2,4-Triazol-1-yl)benzoic acid167626-64-435 % similar N,N-Dimethyl-5-(phenylmethoxy)-1H-indole-3-methanamine1453-97-034 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook