CAS RN: 61019-06-5
3,5-dimethylphenyl pivaloate
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251127 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LIND926897
61019-06-5 / (3,5-dimethylphenyl) 2,2-dimethylpropanoate
Basic Information
CAS
61019-06-5
Multi CAS
No
Molecular Formula
C13H18O2
Molecular Weight
206.280000
Exact Mass
206.130680
InChI
InChI=1S/C13H18O2/c1-9-6-10(2)8-11(7-9)15-12(14)13(3,4)5/h6-8H,1-5H3
InChIKey
UHUMTAJLAWWWEZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
61.01
TPSA
26.3
LogP / Solubility
WLOGP
3.25
MLOGP
2.87
XLogP3
3.8
Consensus LogP
3.31
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-1.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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