CAS RN: 768-03-6
1-Phenyl-2-propen-1-one
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock1 grade group
- Product code: starshine_CAS768-03-6
- Purity/Analytical Methods: >99.0%
768-03-6 / 2,3-dihydroinden-1-one
Basic Information
CAS
768-03-6
Multi CAS
Yes
Molecular Formula
C9H8O
Molecular Weight
132.160000
Exact Mass
132.057515
InChI
InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
InChIKey
QNXSIUBBGPHDDE-UHFFFAOYSA-N
Physical Properties
Physical Description
Off-white crystalline solid;
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
1
Molar refractivity
39.09
TPSA
17.07
LogP / Solubility
WLOGP
1.82
MLOGP
1.59
XLogP3
1.7
Consensus LogP
1.7
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
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)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
5-HYDROXYBENZOFURAZAN
- CAS RN: 768-09-2
- Product Code: starshine_CAS768-09-2
- Purity/Analytical method: >99.0%
-
-
-
