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CAS 58186-01-9 6-(3-carboxypropyl)-2,3-diMethoxy-5-Methyl-1,4-benzoquinone molecular structure lightbox
CAS RN: 58186-01-9

6-(3-carboxypropyl)-2,3-diMethoxy-5-Methyl-1,4-benzoquinone

  • Product code: SSC-166428
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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: 0.1g
  • 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 58186-01-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

58186-01-9 / 4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid

Standard CAS: 58186-01-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
58186-01-9
Multi CAS
No
Molecular Formula
C13H16O6
Molecular Weight
268.260000
Exact Mass
268.094688
InChI
InChI=1S/C13H16O6/c1-7-8(5-4-6-9(14)15)11(17)13(19-3)12(18-2)10(7)16/h4-6H2,1-3H3,(H,14,15)
InChIKey
BCIGBQHFDOYUDK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
65.24
TPSA
89.9

LogP / Solubility

WLOGP
1.21
MLOGP
1.08
XLogP3
1
Consensus LogP
1.1
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.49

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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