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CAS 58177-53-0 2-CYANO-3-(2-THIENYL)ACRYLIC ACID molecular structure lightbox
CAS RN: 58177-53-0

2-CYANO-3-(2-THIENYL)ACRYLIC ACID

  • Product code: SSC-166411
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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 58177-53-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

58177-53-0 / (E)-2-cyano-3-thiophen-2-ylprop-2-enoic acid

Standard CAS: 58177-53-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58177-53-0
Multi CAS
Yes
Molecular Formula
C8H5NO2S
Molecular Weight
179.200000
Exact Mass
179.004100
InChI
InChI=1S/C8H5NO2S/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-4H,(H,10,11)/b6-4+
InChIKey
QYGBYAQGBVHMDD-GQCTYLIASA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.54
TPSA
61.09

LogP / Solubility

WLOGP
1.74
MLOGP
1.53
XLogP3
1.5
Consensus LogP
1.59
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-2.58

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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