CAS RN: 64179-40-4
5-nitrospiro(1,3-benzodioxole-2,1′-cyclohexane)
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.20250617 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS64179-40-4
- Purity/Analytical Methods: >99.0%
64179-40-4 / 5-nitrospiro[1,3-benzodioxole-2,1'-cyclohexane]
Basic Information
CAS
64179-40-4
Multi CAS
No
Molecular Formula
C12H13NO4
Molecular Weight
235.240000
Exact Mass
235.084458
InChI
InChI=1S/C12H13NO4/c14-13(15)9-4-5-10-11(8-9)17-12(16-10)6-2-1-3-7-12/h4-5,8H,1-3,6-7H2
InChIKey
DGGQZKWSSUCGHQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
60.17
TPSA
61.6
LogP / Solubility
WLOGP
3.03
MLOGP
2.67
XLogP3
3.2
Consensus LogP
2.97
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly 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)
-2.01
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
2.5
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