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CAS 1040349-01-6 5-(2-Fluoro-benzyloxy)-4-oxo-4H-pyran-2-carboxylic acid molecular structure lightbox
CAS RN: 1040349-01-6

5-(2-Fluoro-benzyloxy)-4-oxo-4H-pyran-2-carboxylic acid

  • Product code: SSC-005803
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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 1040349-01-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1040349-01-6 / 5-[(2-fluorophenyl)methoxy]-4-oxopyran-2-carboxylic acid

5-[(2-fluorobenzyl)oxy]-4-oxo-4H-pyran-2-carboxylic acid | 5-((2-Fluorobenzyl)oxy)-4-oxo-4H-pyran-2-carboxylic acid | MFCD13758259

Standard CAS: 1040349-01-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1040349-01-6
Multi CAS
No
Molecular Formula
C13H9FO5
Molecular Weight
264.200000
Exact Mass
264.043402
SMILES
C1=CC=C(C(=C1)COC2=COC(=CC2=O)C(=O)O)F
InChI
InChI=1S/C13H9FO5/c14-9-4-2-1-3-8(9)6-18-12-7-19-11(13(16)17)5-10(12)15/h1-5,7H,6H2,(H,16,17)
InChIKey
HVZGXDFLINPZBO-UHFFFAOYSA-N
Synonyms
5-[(2-fluorobenzyl)oxy]-4-oxo-4H-pyran-2-carboxylic acid 5-((2-Fluorobenzyl)oxy)-4-oxo-4H-pyran-2-carboxylic acid MFCD13758259 5-[(2-fluorophenyl)methoxy]-4-oxopyran-2-carboxylic acid C13H9FO5

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.67
TPSA
76.74

LogP / Solubility

WLOGP
2.06
MLOGP
1.82
XLogP3
1.6
Consensus LogP
1.83
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

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

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