CAS RN: 1823992-28-4
Benzeneacetonitrile, α-ethyl-2-nitro-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251128 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1823992-28-4
- Purity/Analytical Methods: >99.0%
1823992-28-4 / 2-(2-nitrophenyl)butanenitrile
Basic Information
CAS
1823992-28-4
Multi CAS
No
Molecular Formula
C10H10N2O2
Molecular Weight
190.200000
Exact Mass
190.074228
SMILES
CCC(C#N)C1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C10H10N2O2/c1-2-8(7-11)9-5-3-4-6-10(9)12(13)14/h3-6,8H,2H2,1H3
InChIKey
JKQAJEMTPVQIFQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
51.74
TPSA
66.93
LogP / Solubility
WLOGP
2.61
MLOGP
2.3
XLogP3
2.3
Consensus LogP
2.4
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.03
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
2
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