CAS RN: 6380-28-5
CARVACRYL ACETATE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS6380-28-5
- Purity/Analytical Methods: >99.0%
6380-28-5 / (2-methyl-5-propan-2-ylphenyl) acetate
Basic Information
CAS
6380-28-5
Multi CAS
No
Molecular Formula
C12H16O2
Molecular Weight
192.250000
Exact Mass
192.115030
InChI
InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-8H,1-4H3
InChIKey
OXZSUQJHKQOGOK-UHFFFAOYSA-N
Physical Properties
Melting Point
29.00 to 30.00 °C. @ 760.00 mm Hg
Boiling Point
246.50 °C. @ 760.00 mm Hg
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
56.58
TPSA
26.3
LogP / Solubility
WLOGP
3.04
MLOGP
2.68
XLogP3
3
Consensus LogP
2.91
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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