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CAS 62806-39-7 (E)-3-[5-(4-Nitro-phenyl)-furan-2-yl]-acrylic acid molecular structure lightbox
CAS RN: 62806-39-7

(E)-3-[5-(4-Nitro-phenyl)-furan-2-yl]-acrylic acid

  • Product code: SSC-172161
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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: ＞97%
  • 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 62806-39-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

62806-39-7 / 3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoic acid

Standard CAS: 62806-39-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
62806-39-7
Multi CAS
Yes
Molecular Formula
C13H9NO5
Molecular Weight
259.210000
Exact Mass
259.048072
InChI
InChI=1S/C13H9NO5/c15-13(16)8-6-11-5-7-12(19-11)9-1-3-10(4-2-9)14(17)18/h1-8H,(H,15,16)/b8-6+
InChIKey
OGFLVOQOCHNPDE-SOFGYWHQSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.47
TPSA
93.58

LogP / Solubility

WLOGP
2.95
MLOGP
2.61
XLogP3
2.5
Consensus LogP
2.69
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly 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)
-2.2

Drug-likeness / Medicinal Chemistry

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

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