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CAS 4857-70-9 2,5-Cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)-5-hydroxy- molecular structure lightbox
CAS RN: 4857-70-9

2,5-Cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)-5-hydroxy-

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250319 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS4857-70-9
  • Purity/Analytical Methods: >99.0%
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4857-70-9 / 4-tert-butyl-5-hydroxycyclohexa-3,5-diene-1,2-dione

Standard CAS: 4857-70-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4857-70-9
Multi CAS
No
Molecular Formula
C10H12O3
Molecular Weight
180.200000
Exact Mass
180.078644
InChI
InChI=1S/C10H12O3/c1-10(2,3)6-4-8(12)9(13)5-7(6)11/h4-5,11H,1-3H3
InChIKey
PUHREJGNFIKMHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.26
TPSA
54.37

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
0.9
Consensus LogP
1.27
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.12
Class (SILICOS-IT)
Moderately 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)
-2.72

Drug-likeness / Medicinal Chemistry

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

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