CAS RN: 21431-13-0
2-METHYL-1,3-BENZOTHIAZOLE-6-SULPHONYL CHLORIDE 95+%
- Product code: SSC-102746
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 |
21431-13-0 / 2-methyl-1,3-benzothiazole-6-sulfonyl chloride
Basic Information
CAS
21431-13-0
Multi CAS
No
Molecular Formula
C8H6ClNO2S2
Molecular Weight
247.700000
Exact Mass
246.952849
SMILES
CC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)Cl
InChI
InChI=1S/C8H6ClNO2S2/c1-5-10-7-3-2-6(14(9,11)12)4-8(7)13-5/h2-4H,1H3
InChIKey
PMMBRDLKYRRHMI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
57.4
TPSA
47.03
LogP / Solubility
WLOGP
2.53
MLOGP
2.23
XLogP3
2.8
Consensus LogP
2.52
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-2.43
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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