CAS RN: 2049011-15-4
“4-Isoquinolinecarboxylic acid, 2,3,5,6,7,8-hexahydro-3,8-dioxo-“
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250615 | 1g / 5g / 10g | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS2049011-15-4
- Purity/Analytical Methods: >99.0%
2049011-15-4 / 3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carboxylic acid
Basic Information
CAS
2049011-15-4
Multi CAS
No
Molecular Formula
C10H9NO4
Molecular Weight
207.180000
Exact Mass
207.053158
SMILES
C1CC2=C(C(=O)NC=C2C(=O)C1)C(=O)O
InChI
InChI=1S/C10H9NO4/c12-7-3-1-2-5-6(7)4-11-9(13)8(5)10(14)15/h4H,1-3H2,(H,11,13)(H,14,15)
InChIKey
WJUXKIBMTNXNMV-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
51.29
TPSA
87.23
LogP / Solubility
WLOGP
0.59
MLOGP
0.52
XLogP3
-0.1
Consensus LogP
0.34
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
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)
-3.56
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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