CAS RN: 13395-85-2
2-tert-Butyl-4-chlorophenol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250607 | 25mg / 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS13395-85-2
- Purity/Analytical Methods: >99.0%
13395-85-2 / 2-tert-butyl-4-chlorophenol
Basic Information
CAS
13395-85-2
Multi CAS
No
Molecular Formula
C10H13ClO
Molecular Weight
184.660000
Exact Mass
184.065493
SMILES
CC(C)(C)C1=C(C=CC(=C1)Cl)O
InChI
InChI=1S/C10H13ClO/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,12H,1-3H3
InChIKey
YLSXYZWJAZVUBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.82
TPSA
20.23
LogP / Solubility
WLOGP
3.34
MLOGP
2.94
XLogP3
3.8
Consensus LogP
3.36
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly 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)
-1.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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