CAS RN: 439905-17-6
4-Thiazolecarboxylicacid,2-(cyanomethyl)-(9CI)
- Product code: SSC-152051
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 | Shenzhen | Inquiry |
439905-17-6 / 2-(cyanomethyl)-1,3-thiazole-4-carboxylic acid
Basic Information
CAS
439905-17-6
Multi CAS
No
Molecular Formula
C6H4N2O2S
Molecular Weight
168.180000
Exact Mass
167.999349
InChI
InChI=1S/C6H4N2O2S/c7-2-1-5-8-4(3-11-5)6(9)10/h3H,1H2,(H,9,10)
InChIKey
UMPHVWYCARZMQP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
38.39
TPSA
73.98
LogP / Solubility
WLOGP
0.91
MLOGP
0.79
XLogP3
0.5
Consensus LogP
0.73
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
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)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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