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CAS 691856-86-7 2-(4-FLUORO-PHENYL)-5-HYDROXY-BENZOFURAN-3-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 691856-86-7

2-(4-FLUORO-PHENYL)-5-HYDROXY-BENZOFURAN-3-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-178796
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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 691856-86-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

691856-86-7 / ethyl 2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate

Standard CAS: 691856-86-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
691856-86-7
Multi CAS
No
Molecular Formula
C17FH13O4
Molecular Weight
300.280000
Exact Mass
300.079787
InChI
InChI=1S/C17H13FO4/c1-2-21-17(20)15-13-9-12(19)7-8-14(13)22-16(15)10-3-5-11(18)6-4-10/h3-9,19H,2H2,1H3
InChIKey
PCOIFIVNARQEPO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.23
TPSA
59.67

LogP / Solubility

WLOGP
4.12
MLOGP
3.64
XLogP3
4
Consensus LogP
3.92
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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