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CAS 192948-01-9 7-Benzothiazolecarboxylicacid,2-methyl-,methylester(9CI) molecular structure lightbox
CAS RN: 192948-01-9

7-Benzothiazolecarboxylicacid,2-methyl-,methylester(9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250310 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS192948-01-9
  • Purity/Analytical Methods: >99.0%
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192948-01-9 / methyl 2-methyl-1,3-benzothiazole-7-carboxylate

Standard CAS: 192948-01-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
192948-01-9
Multi CAS
No
Molecular Formula
C10H9NO2S
Molecular Weight
207.250000
Exact Mass
207.035400
SMILES
CC1=NC2=CC=CC(=C2S1)C(=O)OC
InChI
InChI=1S/C10H9NO2S/c1-6-11-8-5-3-4-7(9(8)14-6)10(12)13-2/h3-5H,1-2H3
InChIKey
MJNXLPDXVUYYQG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
55.7
TPSA
39.19

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
2.6
Consensus LogP
2.37
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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)
-2.29

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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