CAS RN: 50916-34-2
3-propionylbenzonitrile
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.20260525 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS50916-34-2
- Purity/Analytical Methods: >99.0%
50916-34-2 / 3-propanoylbenzonitrile
Basic Information
CAS
50916-34-2
Multi CAS
No
Molecular Formula
C10H9NO
Molecular Weight
159.180000
Exact Mass
159.068414
InChI
InChI=1S/C10H9NO/c1-2-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2H2,1H3
InChIKey
RQNDMQXNIOALFA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
45.78
TPSA
40.86
LogP / Solubility
WLOGP
2.15
MLOGP
1.89
XLogP3
1.6
Consensus LogP
1.88
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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