CAS RN: 94833-31-5
4-(4-BROMOPHENYL)-2-THIAZOLEACETONITRIL&
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: SSC-210039
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
94833-31-5 / 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile
Basic Information
CAS
94833-31-5
Multi CAS
No
Molecular Formula
BC11H7Rn2S
Molecular Weight
279.160000
Exact Mass
277.951330
InChI
InChI=1S/C11H7BrN2S/c12-9-3-1-8(2-4-9)10-7-15-11(14-10)5-6-13/h1-4,7H,5H2
InChIKey
VBHJUUAUIGGAPS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
64.57
TPSA
36.68
LogP / Solubility
WLOGP
3.64
MLOGP
3.21
XLogP3
3
Consensus LogP
3.28
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
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)
-1.84
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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