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CAS 34084-88-3 Methyl 6-nitro-1-benzothiophene-2-carboxylate, 2-(Methoxycarbonyl)-6-nitro-1-benzothiophene molecular structure lightbox
CAS RN: 34084-88-3

Methyl 6-nitro-1-benzothiophene-2-carboxylate, 2-(Methoxycarbonyl)-6-nitro-1-benzothiophene

  • Product code: SSC-140311
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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 34084-88-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

34084-88-3 / methyl 6-nitro-1-benzothiophene-2-carboxylate

Standard CAS: 34084-88-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
34084-88-3
Multi CAS
No
Molecular Formula
C10H7NO4S
Molecular Weight
237.230000
Exact Mass
237.009579
InChI
InChI=1S/C10H7NO4S/c1-15-10(12)9-4-6-2-3-7(11(13)14)5-8(6)16-9/h2-5H,1H3
InChIKey
NTWQXMNKLCUVKU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
59.82
TPSA
69.44

LogP / Solubility

WLOGP
2.6
MLOGP
2.29
XLogP3
3
Consensus LogP
2.63
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.32

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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