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CAS 1336955-84-0 7-Bromo-6-chloro-indan-1-one molecular structure lightbox
CAS RN: 1336955-84-0

7-Bromo-6-chloro-indan-1-one

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3 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250630 100mg Out of stock Inquiry
Batchno.20251228 250mg Out of stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250224 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1336955-84-0
  • Purity/Analytical Methods: >99.0%
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1336955-84-0 / 7-bromo-6-chloro-2,3-dihydroinden-1-one

Standard CAS: 1336955-84-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1336955-84-0
Multi CAS
No
Molecular Formula
C9H6BrClO
Molecular Weight
245.500000
Exact Mass
243.929060
SMILES
C1CC(=O)C2=C1C=CC(=C2Br)Cl
InChI
InChI=1S/C9H6BrClO/c10-9-6(11)3-1-5-2-4-7(12)8(5)9/h1,3H,2,4H2
InChIKey
AISLNDIXESTYSY-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
51.8
TPSA
17.07

LogP / Solubility

WLOGP
3.23
MLOGP
2.85
XLogP3
3
Consensus LogP
3.03
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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