CAS RN: 171113-31-8
3,8-DIOXO-2,3,5,6,7,8-HEXAHYDRO-4-ISOQUINOLINECARBOXAMIDE
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.20251012 | 1g / 5g / 10g | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS171113-31-8
- Purity/Analytical Methods: >99.0%
171113-31-8 / 3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carboxamide
Basic Information
CAS
171113-31-8
Multi CAS
No
Molecular Formula
C10H10N2O3
Molecular Weight
206.200000
Exact Mass
206.069142
SMILES
C1CC2=C(C(=O)NC=C2C(=O)C1)C(=O)N
InChI
InChI=1S/C10H10N2O3/c11-9(14)8-5-2-1-3-7(13)6(5)4-12-10(8)15/h4H,1-3H2,(H2,11,14)(H,12,15)
InChIKey
GZVWSWSRRHLJRC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.85
TPSA
93.02
LogP / Solubility
WLOGP
-0.01
MLOGP
-0.01
XLogP3
-0.8
Consensus LogP
-0.27
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.25
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.11
Class (SILICOS-IT)
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)
-3.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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