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CAS 2006277-66-1 2-Methylbenzothiazole-6-sulfonyl Chloride Hydrochloride molecular structure lightbox
CAS RN: 2006277-66-1

2-Methylbenzothiazole-6-sulfonyl Chloride Hydrochloride

  • Product code: SSC-094513
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2006277-66-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

2006277-66-1 / 2-methyl-1,3-benzothiazole-6-sulfonyl chloride;hydrochloride

Standard CAS: 2006277-66-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2006277-66-1
Multi CAS
No
Molecular Formula
C8H7Cl2NO2S2
Molecular Weight
284.200000
Exact Mass
282.929526
SMILES
CC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)Cl.Cl
InChI
InChI=1S/C8H6ClNO2S2.ClH/c1-5-10-7-3-2-6(14(9,11)12)4-8(7)13-5;/h2-4H,1H3;1H
InChIKey
QCROONYLSNGLNY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.64
TPSA
47.03

LogP / Solubility

WLOGP
2.95
MLOGP
2.61
XLogP3
2.95
Consensus LogP
2.84
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly 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)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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