CAS RN: 130798-51-5
MDL-29951
Product Availability
Choose a grade to view its available package options.
8 package records7 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250304 | 10mg | In stock | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS130798-51-5
- Purity/Analytical Methods: >99.0%
130798-51-5 / 3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid
Basic Information
CAS
130798-51-5
Multi CAS
No
Molecular Formula
C12H9Cl2NO4
Molecular Weight
302.110000
Exact Mass
300.990863
SMILES
C1=C(C=C(C2=C1NC(=C2CCC(=O)O)C(=O)O)Cl)Cl
InChI
InChI=1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)
InChIKey
KNBSYZNKEAWABY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
3
Molar refractivity
71.23
TPSA
90.39
LogP / Solubility
WLOGP
3.19
MLOGP
2.82
XLogP3
2.9
Consensus LogP
2.97
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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