Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 100g, 25g, 500g
- Available purity: ≥96%
- Inventory rows with stock: 6
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥96% | 5 In Stock | Hong Kong | Inquiry |
| 5g | ≥96% | 5 In Stock | Shenzhen | Inquiry |
| 10g | ≥96% | 5 In Stock | Hong Kong | Inquiry |
| 100g | ≥96% | 5 In Stock | Shanghai | Inquiry |
| 25g | ≥96% | 2 In Stock | Hong Kong | Inquiry |
| 500g | ≥96% | 2 In Stock | Shenzhen | Inquiry |
170235-26-4 / methyl 2-bromo-1,3-thiazole-4-carboxylate
Basic Information
CAS
170235-26-4
Multi CAS
No
Molecular Formula
C5H4BrNO2S
Molecular Weight
222.060000
Exact Mass
220.914610
SMILES
COC(=O)C1=CSC(=N1)Br
InChI
InChI=1S/C5H4BrNO2S/c1-9-4(8)3-2-10-5(6)7-3/h2H,1H3
InChIKey
YOWKNNKTQWCYNC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
41.15
TPSA
39.19
LogP / Solubility
WLOGP
1.69
MLOGP
1.49
XLogP3
2.2
Consensus LogP
1.79
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
