CAS RN: 6013-94-1
Benzenemethanol, a-(1,1-dimethylethyl)-4-methyl-
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.20260210 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS6013-94-1
- Purity/Analytical Methods: >99.0%
6013-94-1 / 2,2-dimethyl-1-(4-methylphenyl)propan-1-ol
Basic Information
CAS
6013-94-1
Multi CAS
No
Molecular Formula
C12H18O
Molecular Weight
178.270000
Exact Mass
178.135765
InChI
InChI=1S/C12H18O/c1-9-5-7-10(8-6-9)11(13)12(2,3)4/h5-8,11,13H,1-4H3
InChIKey
IPMLKFCCZQQKIS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.59
TPSA
20.23
LogP / Solubility
WLOGP
3.07
MLOGP
2.7
XLogP3
3.2
Consensus LogP
2.99
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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