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CAS 733796-13-9 5-(2-ETHOXY-4-FORMYL-PHENOXYMETHYL)-FURAN-2-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 733796-13-9

5-(2-ETHOXY-4-FORMYL-PHENOXYMETHYL)-FURAN-2-CARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-182850
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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 733796-13-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

733796-13-9 / methyl 5-[(2-ethoxy-4-formylphenoxy)methyl]furan-2-carboxylate

Standard CAS: 733796-13-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
733796-13-9
Multi CAS
No
Molecular Formula
C16H16O6
Molecular Weight
304.290000
Exact Mass
304.094688
InChI
InChI=1S/C16H16O6/c1-3-20-15-8-11(9-17)4-6-13(15)21-10-12-5-7-14(22-12)16(18)19-2/h4-9H,3,10H2,1-2H3
InChIKey
SUMHBCLAJRWJJB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
77.38
TPSA
74.97

LogP / Solubility

WLOGP
2.86
MLOGP
2.53
XLogP3
2.5
Consensus LogP
2.63
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55

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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