![CAS 85160-82-3 2-METHYL-7-NITRO-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/85160-82-3.gif)
CAS RN: 85160-82-3
2-METHYL-7-NITRO-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE
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.20251227 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS85160-82-3
- Purity/Analytical Methods: >99.0%
85160-82-3 / 4,5-dimethoxy-2-nitrobenzonitrile
Basic Information
CAS
85160-82-3
Multi CAS
Yes
Molecular Formula
C9H8N2O4
Molecular Weight
208.170000
Exact Mass
208.048407
InChI
InChI=1S/C9H8N2O4/c1-5-9(12)10-7-3-2-6(11(13)14)4-8(7)15-5/h2-5H,1H3,(H,10,12)
InChIKey
KBLXGQKTRWROCS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
50.92
TPSA
85.39
LogP / Solubility
WLOGP
1.48
MLOGP
1.31
XLogP3
1.4
Consensus LogP
1.4
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately 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)
-2.94
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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