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CAS 68252-56-2 5,6-Benzothiazolediol,2-methyl-(6CI,7CI,9CI) molecular structure lightbox
CAS RN: 68252-56-2

5,6-Benzothiazolediol,2-methyl-(6CI,7CI,9CI)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250530 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS68252-56-2
  • Purity/Analytical Methods: >99.0%
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68252-56-2 / 2-methyl-1,3-benzothiazole-5,6-diol

Standard CAS: 68252-56-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
68252-56-2
Multi CAS
Yes
Molecular Formula
C8H7NO2S
Molecular Weight
181.210000
Exact Mass
181.019750
InChI
InChI=1S/C8H7NO2S/c1-4-9-5-2-6(10)7(11)3-8(5)12-4/h2-3,10-11H,1H3
InChIKey
SCVRMYXQAOKGMU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
4
H-bond donors
2
Molar refractivity
47.69
TPSA
53.35

LogP / Solubility

WLOGP
2.02
MLOGP
1.77
XLogP3
2.1
Consensus LogP
1.96
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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