![CAS 2098110-76-8 1,2-diazaspiro[2.4]hept-1-ene-5-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2098110-76-8.png)
CAS RN: 2098110-76-8
1,2-diazaspiro[2.4]hept-1-ene-5-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250915 | 50mg | Out of stock | Inquiry |
- Product code: starshine_CAS2098110-76-8
- Purity/Analytical Methods: >99.0%
2098110-76-8 / 1,2-diazaspiro[2.4]hept-1-ene-5-carboxylic acid
Basic Information
CAS
2098110-76-8
Multi CAS
No
Molecular Formula
C6H8N2O2
Molecular Weight
140.140000
Exact Mass
140.058578
SMILES
C1CC2(CC1C(=O)O)N=N2
InChI
InChI=1S/C6H8N2O2/c9-5(10)4-1-2-6(3-4)7-8-6/h4H,1-3H2,(H,9,10)
InChIKey
WCDABLSHZXJGDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
32.56
TPSA
62.02
LogP / Solubility
WLOGP
1.03
MLOGP
0.9
XLogP3
0.5
Consensus LogP
0.81
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
Class (SILICOS-IT)
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)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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