CAS RN: 68897-50-7
N-NITROSOPENDIMETHALIN
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260115 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS68897-50-7
- Purity/Analytical Methods: >99.0%
68897-50-7 / N-(3,4-dimethyl-2,6-dinitrophenyl)-N-pentan-3-ylnitrous amide
Basic Information
CAS
68897-50-7
Multi CAS
No
Molecular Formula
C13H18N4O5
Molecular Weight
310.310000
Exact Mass
310.127720
InChI
InChI=1S/C13H18N4O5/c1-5-10(6-2)15(14-18)13-11(16(19)20)7-8(3)9(4)12(13)17(21)22/h7,10H,5-6H2,1-4H3
InChIKey
MIHBNYMMGYGFGX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
81.87
TPSA
118.95
LogP / Solubility
WLOGP
3.8
MLOGP
3.35
XLogP3
4
Consensus LogP
3.72
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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