CAS RN: 1260008-48-7
7-Chloro-5-flouro-1-indanone
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: starshine_CAS1260008-48-7
- Purity/Analytical Methods: >99.0%
1260008-48-7 / 7-chloro-5-fluoro-2,3-dihydroinden-1-one
Basic Information
CAS
1260008-48-7
Multi CAS
No
Molecular Formula
C9H6ClFO
Molecular Weight
184.590000
Exact Mass
184.009121
SMILES
C1CC(=O)C2=C1C=C(C=C2Cl)F
InChI
InChI=1S/C9H6ClFO/c10-7-4-6(11)3-5-1-2-8(12)9(5)7/h3-4H,1-2H2
InChIKey
NMXMPCZIVXSMSO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
1
Molar refractivity
44.06
TPSA
17.07
LogP / Solubility
WLOGP
2.61
MLOGP
2.29
XLogP3
2.4
Consensus LogP
2.43
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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