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CAS 40662-29-1 3-(2,3,5-triMethyl-1,4-benzoquinonyl)-3-Methylbutyric acid molecular structure lightbox
CAS RN: 40662-29-1

3-(2,3,5-triMethyl-1,4-benzoquinonyl)-3-Methylbutyric acid

  • Product code: SSC-148973
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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 40662-29-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

40662-29-1 / 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid

Standard CAS: 40662-29-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40662-29-1
Multi CAS
No
Molecular Formula
C14H18O4
Molecular Weight
250.290000
Exact Mass
250.120509
InChI
InChI=1S/C14H18O4/c1-7-8(2)13(18)11(9(3)12(7)17)14(4,5)6-10(15)16/h6H2,1-5H3,(H,15,16)
InChIKey
FBAAISUPDBJYDO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.12
TPSA
71.44

LogP / Solubility

WLOGP
2.29
MLOGP
2.02
XLogP3
1.8
Consensus LogP
2.04
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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)
-2.62

Drug-likeness / Medicinal Chemistry

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

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