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CAS 693245-80-6 2H-Pyran-3(4H)-one,dihydro-4,4-dimethoxy-(9CI) molecular structure lightbox
CAS RN: 693245-80-6

2H-Pyran-3(4H)-one,dihydro-4,4-dimethoxy-(9CI)

  • Product code: SSC-178964
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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 693245-80-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Beijing Inquiry

693245-80-6 / 4,4-dimethoxyoxan-3-one

Standard CAS: 693245-80-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
693245-80-6
Multi CAS
No
Molecular Formula
C7H12O4
Molecular Weight
160.170000
Exact Mass
160.073559
InChI
InChI=1S/C7H12O4/c1-9-7(10-2)3-4-11-5-6(7)8/h3-5H2,1-2H3
InChIKey
VSYYQDBTLGSLRK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
37.19
TPSA
44.76

LogP / Solubility

WLOGP
-0.04
MLOGP
-0.04
XLogP3
-0.3
Consensus LogP
-0.13
Log S (ESOL)
-0.68
Class (ESOL)
Very soluble
Log S (Ali)
-0.85
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.91
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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