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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
28077-41-0 / 3-(2-methyl-1,3-thiazol-4-yl)benzoic acid
Basic Information
CAS
28077-41-0
Multi CAS
No
Molecular Formula
C11H9NO2S
Molecular Weight
219.260000
Exact Mass
219.035400
InChI
InChI=1S/C11H9NO2S/c1-7-12-10(6-15-7)8-3-2-4-9(5-8)11(13)14/h2-6H,1H3,(H,13,14)
InChIKey
YDPHSMPSNLAMJE-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
H-bond donors
1
Molar refractivity
59.25
TPSA
50.19
LogP / Solubility
WLOGP
2.82
MLOGP
2.48
XLogP3
2.5
Consensus LogP
2.6
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly 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)
-2.06
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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4-(DIMETHYLAMINO)-4′-FLUOROCHALCONE
- CAS RN: 28081-19-8
- Product Code: starshine_CAS28081-19-8
- Purity/Analytical method: >99.0%
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