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CAS 391229-93-9 3-[4-[(FURAN-2-YLMETHYL)-SULFAMOYL]-PHENYL]-ACRYLIC ACID molecular structure lightbox
CAS RN: 391229-93-9

3-[4-[(FURAN-2-YLMETHYL)-SULFAMOYL]-PHENYL]-ACRYLIC ACID

  • Product code: SSC-146735
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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 391229-93-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

391229-93-9 / 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid

Standard CAS: 391229-93-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
391229-93-9
Multi CAS
Yes
Molecular Formula
C14H13NO5S
Molecular Weight
307.320000
Exact Mass
307.051444
InChI
InChI=1S/C14H13NO5S/c16-14(17)8-5-11-3-6-13(7-4-11)21(18,19)15-10-12-2-1-9-20-12/h1-9,15H,10H2,(H,16,17)
InChIKey
VIBKQPVIIPWFQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.07
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
75.85
TPSA
96.61

LogP / Solubility

WLOGP
1.86
MLOGP
1.65
XLogP3
1.4
Consensus LogP
1.64
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28

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
2.5

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