CAS RN: 147764-76-9
(1-(4-DIETHYLAMINO)PHENYL)-2-NITROETHENE
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.20250620 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS147764-76-9
- Purity/Analytical Methods: >99.0%
147764-76-9 / N,N-diethyl-4-[(E)-2-nitroethenyl]aniline
Basic Information
CAS
147764-76-9
Multi CAS
No
Molecular Formula
C12H16N2O2
Molecular Weight
220.270000
Exact Mass
220.121178
SMILES
CCN(CC)C1=CC=C(C=C1)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C12H16N2O2/c1-3-13(4-2)12-7-5-11(6-8-12)9-10-14(15)16/h5-10H,3-4H2,1-2H3/b10-9+
InChIKey
AATYCRRVMKWSAC-MDZDMXLPSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
66.03
TPSA
46.38
LogP / Solubility
WLOGP
2.78
MLOGP
2.45
XLogP3
3.4
Consensus LogP
2.88
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
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)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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