CAS RN: 187242-90-6
CHEMPACIFIC 38209
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.20250525 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS187242-90-6
- Purity/Analytical Methods: >99.0%
187242-90-6 / 6-methyl-3-nitropyridine-2-carbonitrile
Basic Information
CAS
187242-90-6
Multi CAS
No
Molecular Formula
C7H5N3O2
Molecular Weight
163.130000
Exact Mass
163.038176
SMILES
CC1=NC(=C(C=C1)[N+](=O)[O-])C#N
InChI
InChI=1S/C7H5N3O2/c1-5-2-3-7(10(11)12)6(4-8)9-5/h2-3H,1H3
InChIKey
WJDGIPJZTYZBTJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
40.34
TPSA
79.82
LogP / Solubility
WLOGP
1.17
MLOGP
1.03
XLogP3
1.1
Consensus LogP
1.1
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
Class (SILICOS-IT)
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)
-2.88
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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