CAS RN: 1269400-04-5
N’-(2-cyano-5-Methoxy-4-nitrophenyl)-N,N-diMethylforMiMidaMide
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.20260530 | 25g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1269400-04-5
- Purity/Analytical Methods: >99.0%
1269400-04-5 / N'-(2-cyano-5-methoxy-4-nitrophenyl)-N,N-dimethylmethanimidamide
Basic Information
CAS
1269400-04-5
Multi CAS
No
Molecular Formula
C11H12N4O3
Molecular Weight
248.240000
Exact Mass
248.090940
SMILES
CN(C)C=NC1=CC(=C(C=C1C#N)[N+](=O)[O-])OC
InChI
InChI=1S/C11H12N4O3/c1-14(2)7-13-9-5-11(18-3)10(15(16)17)4-8(9)6-12/h4-5,7H,1-3H3
InChIKey
KRQJJPTWQAWICH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
66.2
TPSA
91.76
LogP / Solubility
WLOGP
1.7
MLOGP
1.5
XLogP3
1.1
Consensus LogP
1.43
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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