CAS RN: 4411-89-6
2-PHENYL-2-BUTENAL
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS4411-89-6
- Purity/Analytical Methods: >99.0%
4411-89-6 / 2-phenylbut-2-enal
Basic Information
CAS
4411-89-6
Multi CAS
Yes
Molecular Formula
C10H10O
Molecular Weight
146.190000
Exact Mass
146.073165
InChI
InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3
InChIKey
DYAOGZLLMZQVHY-UHFFFAOYSA-N
Physical Properties
Density
1.031-1.037
Physical Description
Colourless to slightly yellow liquid; green, floral, woody
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
46.16
TPSA
17.07
LogP / Solubility
WLOGP
2.29
MLOGP
2.01
XLogP3
2.2
Consensus LogP
2.17
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately 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)
-1.99
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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