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CAS 145202-66-0 Rizatriptan Benzoate molecular structure lightbox
CAS RN: 145202-66-0

Rizatriptan Benzoate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250503 10mg / 50mg / 250mg / 1g / 5g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: ICTR0181
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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145202-66-0 / benzoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine

Standard CAS: 145202-66-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
145202-66-0
Multi CAS
No
Molecular Formula
C22H25N5O2
Molecular Weight
391.500000
Exact Mass
391.200825
SMILES
CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3.C1=CC=C(C=C1)C(=O)O
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)
InChIKey
JPRXYLQNJJVCMZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
20
Fraction Csp3
0.23
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
113.08
TPSA
87.04

LogP / Solubility

WLOGP
3.3
MLOGP
2.92
XLogP3
3.3
Consensus LogP
3.17
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.66
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
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]
Precautionary Statement Codes
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

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