CAS RN: 90418-93-2
5-Benzothiazolecarbonitrile,2-methyl-(7CI,9CI)
- Product code: SSC-202940
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
90418-93-2 / 2-methyl-1,3-benzothiazole-5-carbonitrile
Basic Information
CAS
90418-93-2
Multi CAS
No
Molecular Formula
C9H6N2S
Molecular Weight
174.220000
Exact Mass
174.025169
InChI
InChI=1S/C9H6N2S/c1-6-11-8-4-7(5-10)2-3-9(8)12-6/h2-4H,1H3
InChIKey
LMGBAGZYSFICDQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.11
H-bond acceptors
3
Molar refractivity
49.07
TPSA
36.68
LogP / Solubility
WLOGP
2.48
MLOGP
2.18
XLogP3
2.5
Consensus LogP
2.39
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02
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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- CAS RN: 90427-71-7
- Product Code: starshine_CAS90427-71-7
- Purity/Analytical method: >99.0%
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