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CAS 17044-50-7 4-Bromo-5H-dibenzo[a,d]cyclohepten-5-one molecular structure lightbox
CAS RN: 17044-50-7

4-Bromo-5H-dibenzo[a,d]cyclohepten-5-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251016 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS17044-50-7
  • Purity/Analytical Methods: >99.0%
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17044-50-7 / 9-bromotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one

Standard CAS: 17044-50-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17044-50-7
Multi CAS
No
Molecular Formula
C15H9BrO
Molecular Weight
285.130000
Exact Mass
283.983680
SMILES
C1=CC=C2C(=C1)C=C(C3=CC=CC=C3C2=O)Br
InChI
InChI=1S/C15H9BrO/c16-14-9-10-5-1-2-6-11(10)15(17)13-8-4-3-7-12(13)14/h1-9H
InChIKey
WYAFINWXANSYGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
15
H-bond acceptors
1
Molar refractivity
75.42
TPSA
17.07

LogP / Solubility

WLOGP
4.12
MLOGP
3.63
XLogP3
4.3
Consensus LogP
4.02
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.54

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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