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CAS 82788-18-9 methyl 6-methoxy-3-methylbenzo[b]thiophene-2-carboxylate molecular structure lightbox
CAS RN: 82788-18-9

methyl 6-methoxy-3-methylbenzo[b]thiophene-2-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260224 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS82788-18-9
  • Purity/Analytical Methods: >99.0%
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82788-18-9 / methyl 6-methoxy-3-methyl-1-benzothiophene-2-carboxylate

Standard CAS: 82788-18-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
82788-18-9
Multi CAS
No
Molecular Formula
C12H12O3S
Molecular Weight
236.290000
Exact Mass
236.050715
InChI
InChI=1S/C12H12O3S/c1-7-9-5-4-8(14-2)6-10(9)16-11(7)12(13)15-3/h4-6H,1-3H3
InChIKey
DXTARBMTXWMXBE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
64.45
TPSA
35.53

LogP / Solubility

WLOGP
3
MLOGP
2.65
XLogP3
3.5
Consensus LogP
3.05
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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)
-2.03

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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