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CAS 3884-92-2 methyl 8-oxooctanoate molecular structure lightbox
CAS RN: 3884-92-2

methyl 8-oxooctanoate

  • Product code: SSC-146454
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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 3884-92-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

3884-92-2 / methyl 8-oxooctanoate

Standard CAS: 3884-92-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3884-92-2
Multi CAS
No
Molecular Formula
C9H16O3
Molecular Weight
172.220000
Exact Mass
172.109944
InChI
InChI=1S/C9H16O3/c1-12-9(11)7-5-3-2-4-6-8-10/h8H,2-7H2,1H3
InChIKey
HVAXGLYKECRETN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.78
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
45.78
TPSA
43.37

LogP / Solubility

WLOGP
1.7
MLOGP
1.49
XLogP3
1.8
Consensus LogP
1.66
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly 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)
-2.56

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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