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CAS 88770-22-3 5-Nitro-thiophene-3-carboxylic acid Methyl ester molecular structure lightbox
CAS RN: 88770-22-3

5-Nitro-thiophene-3-carboxylic acid Methyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250125 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-200432
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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 88770-22-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

88770-22-3 / methyl 5-nitrothiophene-3-carboxylate

Standard CAS: 88770-22-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
88770-22-3
Multi CAS
No
Molecular Formula
C6H5NO4S
Molecular Weight
187.180000
Exact Mass
186.993929
InChI
InChI=1S/C6H5NO4S/c1-11-6(8)4-2-5(7(9)10)12-3-4/h2-3H,1H3
InChIKey
NXVKWUOGNGQZTR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
42.31
TPSA
69.44

LogP / Solubility

WLOGP
1.44
MLOGP
1.27
XLogP3
1.6
Consensus LogP
1.44
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

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

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