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CAS 189439-55-2 3-Amino-6-methoxy-benzo[b]thiophene-2-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 189439-55-2

3-Amino-6-methoxy-benzo[b]thiophene-2-carboxylic acid methyl ester

  • Product code: SSC-088568
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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: 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 189439-55-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

189439-55-2 / methyl 3-amino-6-methoxy-1-benzothiophene-2-carboxylate

Standard CAS: 189439-55-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
189439-55-2
Multi CAS
No
Molecular Formula
C11H11NO3S
Molecular Weight
237.280000
Exact Mass
237.045964
SMILES
COC1=CC2=C(C=C1)C(=C(S2)C(=O)OC)N
InChI
InChI=1S/C11H11NO3S/c1-14-6-3-4-7-8(5-6)16-10(9(7)12)11(13)15-2/h3-5H,12H2,1-2H3
InChIKey
VZWRCBXURPSNIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
64.13
TPSA
61.55

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
3
Consensus LogP
2.43
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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)
-2.55

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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