CAS RN: 49602-97-3
5-(4-BROMOPHENYL) ISOTHIAZOLE
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS49602-97-3
- Purity/Analytical Methods: >99.0%
49602-97-3 / 5-(4-bromophenyl)-1,2-thiazole
Basic Information
CAS
49602-97-3
Multi CAS
No
Molecular Formula
BC9H6RnS
Molecular Weight
240.120000
Exact Mass
238.940430
InChI
InChI=1S/C9H6BrNS/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H
InChIKey
ULAQSIMEMVAAQI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
55.25
TPSA
12.89
LogP / Solubility
WLOGP
3.57
MLOGP
3.15
XLogP3
3.3
Consensus LogP
3.34
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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