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CAS 19995-46-1 4-nitrobenzo[b]thiophene-2-carboxylic acid molecular structure lightbox
CAS RN: 19995-46-1

4-nitrobenzo[b]thiophene-2-carboxylic acid

  • Product code: SSC-094132
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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 19995-46-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

19995-46-1 / 4-nitro-1-benzothiophene-2-carboxylic acid

Standard CAS: 19995-46-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19995-46-1
Multi CAS
No
Molecular Formula
C9H5NO4S
Molecular Weight
223.210000
Exact Mass
222.993929
SMILES
C1=CC(=C2C=C(SC2=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H5NO4S/c11-9(12)8-4-5-6(10(13)14)2-1-3-7(5)15-8/h1-4H,(H,11,12)
InChIKey
VWBSZLRCSIQTCP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.44
TPSA
80.44

LogP / Solubility

WLOGP
2.51
MLOGP
2.21
XLogP3
2.6
Consensus LogP
2.44
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3

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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