CAS RN: 4096-72-4
2,6-di-tert-butyl-4-chlorophenol
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260612 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS4096-72-4
- Purity/Analytical Methods: >99.0%
4096-72-4 / 2,6-ditert-butyl-4-chlorophenol
Basic Information
CAS
4096-72-4
Multi CAS
Yes
Molecular Formula
C14H21CLO
Molecular Weight
240.770000
Exact Mass
240.128093
InChI
InChI=1S/C14H21ClO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3
InChIKey
WLQMYDWPKCQDPQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
70.52
TPSA
20.23
LogP / Solubility
WLOGP
4.64
MLOGP
4.09
XLogP3
5.5
Consensus LogP
4.74
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly 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)
-0.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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