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CAS 80689-35-6 Benzothiazole, 2-chloro-4,6-dimethyl- (9CI) molecular structure lightbox
CAS RN: 80689-35-6

Benzothiazole, 2-chloro-4,6-dimethyl- (9CI)

  • Product code: SSC-189396
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 80689-35-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Shanghai Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g >97% 1 In Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Beijing Inquiry

80689-35-6 / 2-chloro-4,6-dimethyl-1,3-benzothiazole

Standard CAS: 80689-35-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80689-35-6
Multi CAS
No
Molecular Formula
C9H8CLNS
Molecular Weight
197.690000
Exact Mass
197.006598
InChI
InChI=1S/C9H8ClNS/c1-5-3-6(2)8-7(4-5)12-9(10)11-8/h3-4H,1-2H3
InChIKey
DGUINEVXAOBICO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.22
H-bond acceptors
2
Molar refractivity
54.1
TPSA
12.89

LogP / Solubility

WLOGP
3.57
MLOGP
3.14
XLogP3
4.1
Consensus LogP
3.6
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly 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)
-1.39

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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