CAS RN: 852400-27-2
ETHYL 4-METHYL-2-(PENTYLAMINO)-1,3-THIAZOLE-5-CARBOXYLATE
- Product code: SSC-193546
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 |
852400-27-2 / ethyl 4-methyl-2-(pentylamino)-1,3-thiazole-5-carboxylate
Basic Information
CAS
852400-27-2
Multi CAS
No
Molecular Formula
C12H20N2O2S
Molecular Weight
256.370000
Exact Mass
256.124549
InChI
InChI=1S/C12H20N2O2S/c1-4-6-7-8-13-12-14-9(3)10(17-12)11(15)16-5-2/h4-8H2,1-3H3,(H,13,14)
InChIKey
LBQFYNMRHFYDAT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
70.82
TPSA
51.22
LogP / Solubility
WLOGP
3.23
MLOGP
2.85
XLogP3
4
Consensus LogP
3.36
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.85
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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