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CAS 850608-87-6 Riluzole hydrochloride molecular structure lightbox
CAS RN: 850608-87-6

Riluzole hydrochloride

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250505 50mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS850608-87-6
  • Purity/Analytical Methods: >99.0%
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850608-87-6 / 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;hydrochloride

Standard CAS: 850608-87-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
850608-87-6
Multi CAS
No
Molecular Formula
C8H6CLF3N2OS
Molecular Weight
270.660000
Exact Mass
269.984146
InChI
InChI=1S/C8H5F3N2OS.ClH/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5;/h1-3H,(H2,12,13);1H
InChIKey
QEAOELIJQRYJJS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.96
TPSA
48.14

LogP / Solubility

WLOGP
3.2
MLOGP
2.82
XLogP3
3.2
Consensus LogP
3.07
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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