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CAS 31310-19-7 ETHYL 5-AMINO-3-METHYLBENZO[B]THIOPHENE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 31310-19-7

ETHYL 5-AMINO-3-METHYLBENZO[B]THIOPHENE-2-CARBOXYLATE

  • Product code: SSC-136635
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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 31310-19-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

31310-19-7 / ethyl 5-amino-3-methyl-1-benzothiophene-2-carboxylate

Standard CAS: 31310-19-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
31310-19-7
Multi CAS
No
Molecular Formula
C12H13NO2S
Molecular Weight
235.300000
Exact Mass
235.066700
InChI
InChI=1S/C12H13NO2S/c1-3-15-12(14)11-7(2)9-6-8(13)4-5-10(9)16-11/h4-6H,3,13H2,1-2H3
InChIKey
HWUQWROLRSTSGZ-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
H-bond donors
1
Molar refractivity
66.93
TPSA
52.32

LogP / Solubility

WLOGP
2.97
MLOGP
2.62
XLogP3
3.2
Consensus LogP
2.93
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
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)
-2.05

Drug-likeness / Medicinal Chemistry

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

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