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CAS 1332855-89-6 3-Benzyloxy-4-oxo-4H-pyran-2-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 1332855-89-6

3-Benzyloxy-4-oxo-4H-pyran-2-carboxylic acid methyl ester

  • Product code: SSC-039970
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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: 5g
  • 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 1332855-89-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

1332855-89-6 / methyl 4-oxo-3-phenylmethoxypyran-2-carboxylate

Standard CAS: 1332855-89-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1332855-89-6
Multi CAS
No
Molecular Formula
C14H12O5
Molecular Weight
260.240000
Exact Mass
260.068473
SMILES
COC(=O)C1=C(C(=O)C=CO1)OCC2=CC=CC=C2
InChI
InChI=1S/C14H12O5/c1-17-14(16)13-12(11(15)7-8-18-13)19-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKey
ALZICFZRRUCCCD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
67.09
TPSA
65.74

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
1.9
Consensus LogP
1.89
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
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)
-2.88

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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