CAS RN: 41902-42-5
3-(Tert-butyl)-2,2,4,4-tetramethylpentan-3-ol
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.20250118 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
41902-42-5 / 3-tert-butyl-2,2,4,4-tetramethylpentan-3-ol
3-Pentanol, 3-(1,1-dimethylethyl)-2,2,4,4-tetramethyl- | Tri-tert-butylcarbinol | 4UH2D93L3U
Basic Information
CAS
41902-42-5
Multi CAS
No
Molecular Formula
C13H28O
Molecular Weight
200.360000
Exact Mass
200.214016
SMILES
CC(C)(C)C(C(C)(C)C)(C(C)(C)C)O
InChI
InChI=1S/C13H28O/c1-10(2,3)13(14,11(4,5)6)12(7,8)9/h14H,1-9H3
InChIKey
LIUBOLYWYDGCSJ-UHFFFAOYSA-N
Synonyms
3-Pentanol, 3-(1,1-dimethylethyl)-2,2,4,4-tetramethyl-
Tri-tert-butylcarbinol
4UH2D93L3U
3-(1,1-dimethylethyl)-2,2,4,4-tetramethyl-3-pentanol
DTXSID80194673
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.31
TPSA
20.23
LogP / Solubility
WLOGP
3.86
MLOGP
3.39
XLogP3
4.6
Consensus LogP
3.95
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
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)
-1.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
