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CAS 1246616-66-9 diMethyl 3-(benzyloxy)-4-oxo-4H-pyran-2,5- molecular structure lightbox
CAS RN: 1246616-66-9

diMethyl 3-(benzyloxy)-4-oxo-4H-pyran-2,5-

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260619 100g In stock Shanghai Inquiry
Batchno.20250602 1g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260605 25g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20260115 5g In stock Shanghai, Tianjin Inquiry
  • Product code: SSC-028741
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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, 5g, 10g
  • 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 1246616-66-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry
10g ＞97% 0 Out of Stock Shenzhen Inquiry

1246616-66-9 / dimethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate

Standard CAS: 1246616-66-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246616-66-9
Multi CAS
No
Molecular Formula
C16H14O7
Molecular Weight
318.280000
Exact Mass
318.073953
SMILES
COC(=O)C1=COC(=C(C1=O)OCC2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C16H14O7/c1-20-15(18)11-9-23-14(16(19)21-2)13(12(11)17)22-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKey
REVROVKRCYLCAT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
7
Molar refractivity
78.43
TPSA
92.04

LogP / Solubility

WLOGP
1.79
MLOGP
1.59
XLogP3
1.9
Consensus LogP
1.76
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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