CAS RN: 66041-31-4
5-CHLORO-2,3-DIHYDRO-3-OXO-1H-INDENE-1-CARBOXYLIC ACID
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.20250105 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS66041-31-4
- Purity/Analytical Methods: >99.0%
66041-31-4 / 6-chloro-3-oxo-1,2-dihydroindene-1-carboxylic acid
Basic Information
CAS
66041-31-4
Multi CAS
Yes
Molecular Formula
C10H7CLO3
Molecular Weight
210.610000
Exact Mass
210.008372
InChI
InChI=1S/C10H7ClO3/c11-5-1-2-6-7(3-5)8(10(13)14)4-9(6)12/h1-3,8H,4H2,(H,13,14)
InChIKey
OFZCDQDDHXZCMB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.78
TPSA
54.37
LogP / Solubility
WLOGP
2.09
MLOGP
1.84
XLogP3
1.5
Consensus LogP
1.81
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately 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)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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