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CAS 85718-44-1 4,7-Methanoisobenzofuran-1(3H)-one, 3a,4,7,7a-tetrahydro- molecular structure lightbox
CAS RN: 85718-44-1

4,7-Methanoisobenzofuran-1(3H)-one, 3a,4,7,7a-tetrahydro-

  • Product code: SSC-194275
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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 85718-44-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

85718-44-1 / 4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

Standard CAS: 85718-44-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
85718-44-1
Multi CAS
No
Molecular Formula
C9H10O2
Molecular Weight
150.170000
Exact Mass
150.068080
InChI
InChI=1S/C9H10O2/c10-9-8-6-2-1-5(3-6)7(8)4-11-9/h1-2,5-8H,3-4H2
InChIKey
WOJWXGGCIZZKFQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.67
H-bond acceptors
2
Molar refractivity
38.68
TPSA
26.3

LogP / Solubility

WLOGP
0.98
MLOGP
0.86
XLogP3
1.2
Consensus LogP
1.01
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
Class (SILICOS-IT)
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)
-2.94

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
5.5

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