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CAS 110449-94-0 Methyl benzo[b]thiophene-7-carboxylate molecular structure lightbox
CAS RN: 110449-94-0

Methyl benzo[b]thiophene-7-carboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250505 100mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-011519
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 110449-94-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

110449-94-0 / methyl 1-benzothiophene-7-carboxylate

Methyl benzo[b]thiophene-7-carboxylate | methyl 1-benzothiophene-7-carboxylate | MFCD22560416

Standard CAS: 110449-94-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
110449-94-0
Multi CAS
No
Molecular Formula
C10H8O2S
Molecular Weight
192.240000
Exact Mass
192.024501
SMILES
COC(=O)C1=CC=CC2=C1SC=C2
InChI
InChI=1S/C10H8O2S/c1-12-10(11)8-4-2-3-7-5-6-13-9(7)8/h2-6H,1H3
InChIKey
MFMNLSWDVPSGBL-UHFFFAOYSA-N
Synonyms
Methyl benzo[b]thiophene-7-carboxylate methyl 1-benzothiophene-7-carboxylate MFCD22560416 Benzo[b]thiophene-7-carboxylic acid methyl ester Methylbenzo[b]thiophene-7-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
53.16
TPSA
26.3

LogP / Solubility

WLOGP
2.69
MLOGP
2.36
XLogP3
2.8
Consensus LogP
2.62
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
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)
-1.98

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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