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CAS 756859-00-4 (2E)-3-[2-[ACETYL(PHENYL)AMINO]-1,3-THIAZOL-4-YL]ACRYLIC ACID molecular structure lightbox
CAS RN: 756859-00-4

(2E)-3-[2-[ACETYL(PHENYL)AMINO]-1,3-THIAZOL-4-YL]ACRYLIC ACID

  • Product code: SSC-185130
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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: 0.25g
  • 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 756859-00-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

756859-00-4 / (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoic acid

Standard CAS: 756859-00-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
756859-00-4
Multi CAS
Yes
Molecular Formula
C14H12N2O3S
Molecular Weight
288.320000
Exact Mass
288.056863
InChI
InChI=1S/C14H12N2O3S/c1-10(17)16(12-5-3-2-4-6-12)14-15-11(9-20-14)7-8-13(18)19/h2-9H,1H3,(H,18,19)/b8-7+
InChIKey
VSMIOQNPRCYJKR-BQYQJAHWSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
78.05
TPSA
70.5

LogP / Solubility

WLOGP
2.93
MLOGP
2.59
XLogP3
2.2
Consensus LogP
2.57
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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