CAS RN: 10554-65-1
6-(2-NITROVINYL)-1,4-BENZODIOXAN
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.20250501 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS10554-65-1
- Purity/Analytical Methods: >99.0%
10554-65-1 / 6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine
6-(2-NITROVINYL)-1,4-BENZODIOXAN | 6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine | 1,4-Benzodioxin,2,3-dihydro-6-(2-nitroethenyl)-
Basic Information
CAS
10554-65-1
Multi CAS
Yes
Molecular Formula
C10H9NO4
Molecular Weight
207.180000
Exact Mass
207.053158
SMILES
C1COC2=C(O1)C=CC(=C2)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C10H9NO4/c12-11(13)4-3-8-1-2-9-10(7-8)15-6-5-14-9/h1-4,7H,5-6H2/b4-3+
InChIKey
IOQOWPIWGFTIAM-ONEGZZNKSA-N
Synonyms
6-(2-NITROVINYL)-1,4-BENZODIOXAN
6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine
1,4-Benzodioxin,2,3-dihydro-6-(2-nitroethenyl)-
MFCD00643335
6-(2-nitroethenyl)-2,3-dihydro-1,4-benzodioxine
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
53.46
TPSA
61.6
LogP / Solubility
WLOGP
1.71
MLOGP
1.5
XLogP3
2.3
Consensus LogP
1.84
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately 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)
-2.77
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
