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CAS 1261786-73-5 2-Chloro-6-(difluoromethoxy)benzo[d]thiazole molecular structure lightbox
CAS RN: 1261786-73-5

2-Chloro-6-(difluoromethoxy)benzo[d]thiazole

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2 package records0 with current stock1 grade group
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Batchno.20250213 100mg Out of stock Inquiry
Batchno.20250513 250mg Out of stock Inquiry
  • Product code: starshine_CAS1261786-73-5
  • Purity/Analytical Methods: >99.0%
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1261786-73-5 / 2-chloro-6-(difluoromethoxy)-1,3-benzothiazole

Standard CAS: 1261786-73-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261786-73-5
Multi CAS
No
Molecular Formula
C8H4ClF2NOS
Molecular Weight
235.640000
Exact Mass
234.967019
SMILES
C1=CC2=C(C=C1OC(F)F)SC(=N2)Cl
InChI
InChI=1S/C8H4ClF2NOS/c9-7-12-5-2-1-4(13-8(10)11)3-6(5)14-7/h1-3,8H
InChIKey
XTZJIDNYUNWXMN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
51.26
TPSA
22.12

LogP / Solubility

WLOGP
3.55
MLOGP
3.13
XLogP3
4.7
Consensus LogP
3.79
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
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)
-1.64

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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