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CAS 1179361-81-9 6-chloro-7-fluoro-2,3-dihydro-1H-inden-1-one molecular structure lightbox
CAS RN: 1179361-81-9

6-chloro-7-fluoro-2,3-dihydro-1H-inden-1-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260415 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1179361-81-9
  • Purity/Analytical Methods: >99.0%
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1179361-81-9 / 6-chloro-7-fluoro-2,3-dihydroinden-1-one

6-chloro-7-fluoro-2,3-dihydro-1H-inden-1-one | 6-chloro-7-fluoro-2,3-dihydroinden-1-one | MFCD12547663

Standard CAS: 1179361-81-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1179361-81-9
Multi CAS
No
Molecular Formula
C9H6ClFO
Molecular Weight
184.590000
Exact Mass
184.009121
SMILES
C1CC(=O)C2=C1C=CC(=C2F)Cl
InChI
InChI=1S/C9H6ClFO/c10-6-3-1-5-2-4-7(12)8(5)9(6)11/h1,3H,2,4H2
InChIKey
DWOJVTYJLHIUFI-UHFFFAOYSA-N
Synonyms
6-chloro-7-fluoro-2,3-dihydro-1H-inden-1-one 6-chloro-7-fluoro-2,3-dihydroinden-1-one MFCD12547663 SCHEMBL30667100 6-chloro-7-fluoro-indan-1-one

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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