CAS RN: 213381-42-1
7-chloro-2-methyl-1-indanone
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.20250630 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS213381-42-1
- Purity/Analytical Methods: >99.0%
213381-42-1 / 7-chloro-2-methyl-2,3-dihydroinden-1-one
Basic Information
CAS
213381-42-1
Multi CAS
No
Molecular Formula
C10H9ClO
Molecular Weight
180.630000
Exact Mass
180.034193
SMILES
CC1CC2=C(C1=O)C(=CC=C2)Cl
InChI
InChI=1S/C10H9ClO/c1-6-5-7-3-2-4-8(11)9(7)10(6)12/h2-4,6H,5H2,1H3
InChIKey
COFDLMSNPDOVIK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
1
Molar refractivity
48.65
TPSA
17.07
LogP / Solubility
WLOGP
2.71
MLOGP
2.39
XLogP3
2.9
Consensus LogP
2.67
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly 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)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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