CAS RN: 1921-90-0
(E)-2-benzylidenecyclopentanone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251109 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1921-90-0
- Purity/Analytical Methods: >99.0%
1921-90-0 / (2E)-2-benzylidenecyclopentan-1-one
Basic Information
CAS
1921-90-0
Multi CAS
No
Molecular Formula
C12H12O
Molecular Weight
172.220000
Exact Mass
172.088815
SMILES
C1C/C(=C\C2=CC=CC=C2)/C(=O)C1
InChI
InChI=1S/C12H12O/c13-12-8-4-7-11(12)9-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2/b11-9+
InChIKey
ZFJFROHCPHULKY-PKNBQFBNSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
53.28
TPSA
17.07
LogP / Solubility
WLOGP
2.82
MLOGP
2.48
XLogP3
2.5
Consensus LogP
2.6
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
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)
-1.77
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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