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CAS 83237-15-4 3-[1-Hydroxy-3,5-bis(2-methyl-2-propanyl)-4-oxo-2,5-cyclohexadien-1-yl]propanoic acid molecular structure lightbox
CAS RN: 83237-15-4

3-[1-Hydroxy-3,5-bis(2-methyl-2-propanyl)-4-oxo-2,5-cyclohexadien-1-yl]propanoic acid

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250426 100mg In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20260302 1g In stock Shanghai Inquiry
Batchno.20250110 250mg In stock Shanghai, Chengdu Inquiry
Batchno.20250830 25mg In stock Shanghai Inquiry
Batchno.20250707 50mg In stock Shanghai, Tianjin Inquiry
  • Product code: starshine_CAS83237-15-4
  • Purity/Analytical Methods: >99.0%
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83237-15-4 / 3-(3,5-ditert-butyl-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid

Standard CAS: 83237-15-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
83237-15-4
Multi CAS
No
Molecular Formula
C17H26O4
Molecular Weight
294.400000
Exact Mass
294.183109
InChI
InChI=1S/C17H26O4/c1-15(2,3)11-9-17(21,8-7-13(18)19)10-12(14(11)20)16(4,5)6/h9-10,21H,7-8H2,1-6H3,(H,18,19)
InChIKey
WOTFHQUHCWABLM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.65
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
81.9
TPSA
74.6

LogP / Solubility

WLOGP
3.11
MLOGP
2.75
XLogP3
3
Consensus LogP
2.95
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly 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)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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