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CAS 1956331-82-0 1-(3-bromoquinolin-7-yl)ethanone molecular structure lightbox
CAS RN: 1956331-82-0

1-(3-bromoquinolin-7-yl)ethanone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250416 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1956331-82-0
  • Purity/Analytical Methods: >99.0%
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1956331-82-0 / 1-(3-bromoquinolin-7-yl)ethanone

Standard CAS: 1956331-82-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956331-82-0
Multi CAS
No
Molecular Formula
C11H8BrNO
Molecular Weight
250.090000
Exact Mass
248.978930
SMILES
CC(=O)C1=CC2=NC=C(C=C2C=C1)Br
InChI
InChI=1S/C11H8BrNO/c1-7(14)8-2-3-9-4-10(12)6-13-11(9)5-8/h2-6H,1H3
InChIKey
MFHLGAWAWNDJGE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
59.45
TPSA
29.96

LogP / Solubility

WLOGP
3.2
MLOGP
2.82
XLogP3
2.9
Consensus LogP
2.97
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97

Drug-likeness / Medicinal Chemistry

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

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