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CAS 4221-80-1 2,4-Di-tert-butylphenyl 3,5-di-tert-butyl-4-hydroxybenzoate molecular structure lightbox
CAS RN: 4221-80-1

2,4-Di-tert-butylphenyl 3,5-di-tert-butyl-4-hydroxybenzoate

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260518 100g In stock Inquiry
Batchno.20250920 25g In stock Inquiry
Batchno.20250327 5g In stock Inquiry
  • Product code: starshine_CAS4221-80-1
  • Purity/Analytical Methods: >99.0%
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4221-80-1 / (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate

Standard CAS: 4221-80-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
4221-80-1
Multi CAS
Yes
Molecular Formula
C29H42O3
Molecular Weight
438.600000
Exact Mass
438.313395
InChI
InChI=1S/C29H42O3/c1-26(2,3)19-13-14-23(20(17-19)27(4,5)6)32-25(31)18-15-21(28(7,8)9)24(30)22(16-18)29(10,11)12/h13-17,30H,1-12H3
InChIKey
KJYSXRBJOSZLEL-UHFFFAOYSA-N

Physical Properties

Physical Description
Dry Powder; Pellets or Large Crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
134.31
TPSA
46.53

LogP / Solubility

WLOGP
7.8
MLOGP
6.89
XLogP3
9.7
Consensus LogP
8.13
Log S (ESOL)
-7.62
Class (ESOL)
Insoluble
Log S (Ali)
-8.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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