CAS RN: 3884-33-1
4-(4-BROMOPHENYL)-2-CHLOROTHIAZOLE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS3884-33-1
- Purity/Analytical Methods: >99.0%
3884-33-1 / 4-(4-bromophenyl)-2-chloro-1,3-thiazole
Basic Information
CAS
3884-33-1
Multi CAS
No
Molecular Formula
C9H5BRCLNS
Molecular Weight
274.570000
Exact Mass
272.901460
InChI
InChI=1S/C9H5BrClNS/c10-7-3-1-6(2-4-7)8-5-13-9(11)12-8/h1-5H
InChIKey
VWGXNMKQSFBNSH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
60.26
TPSA
12.89
LogP / Solubility
WLOGP
4.23
MLOGP
3.73
XLogP3
4.6
Consensus LogP
4.19
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.39
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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