CAS RN: 65687-52-7
Benzoic acid, 4-(2,2-dimethylpropyl)-
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.20251129 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS65687-52-7
- Purity/Analytical Methods: >99.0%
65687-52-7 / 4-(2,2-dimethylpropyl)benzoic acid
Basic Information
CAS
65687-52-7
Multi CAS
No
Molecular Formula
C12H16O2
Molecular Weight
192.250000
Exact Mass
192.115030
InChI
InChI=1S/C12H16O2/c1-12(2,3)8-9-4-6-10(7-5-9)11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKey
XSNKOUWZXGZYPF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.56
TPSA
37.3
LogP / Solubility
WLOGP
2.97
MLOGP
2.62
XLogP3
4.1
Consensus LogP
3.23
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-1.78
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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