CAS RN: 4395-92-0
4-isopropylphenylacetaldehyde
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS4395-92-0
- Purity/Analytical Methods: >99.0%
4395-92-0 / 2-(4-propan-2-ylphenyl)acetaldehyde
Basic Information
CAS
4395-92-0
Multi CAS
Yes
Molecular Formula
C11H14O
Molecular Weight
162.230000
Exact Mass
162.104465
InChI
InChI=1S/C11H14O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,8-9H,7H2,1-2H3
InChIKey
FSKGFRBHGXIDSA-UHFFFAOYSA-N
Physical Properties
Boiling Point
230.00 to 243.00 °C. @ 760.00 mm Hg
Density
0.965-0.975
Physical Description
Colourless liquid; powerful, green, refreshingly bark-woody or saplike odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
50.3
TPSA
17.07
LogP / Solubility
WLOGP
2.55
MLOGP
2.24
XLogP3
2.4
Consensus LogP
2.4
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.19
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)
-1.9
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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