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CAS 1393817-78-1 8-(4-broMophenyl)quinoline molecular structure lightbox
CAS RN: 1393817-78-1

8-(4-broMophenyl)quinoline

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250205 100mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1393817-78-1
  • Purity/Analytical Methods: >99.0%
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1393817-78-1 / 8-(4-bromophenyl)quinoline

Standard CAS: 1393817-78-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1393817-78-1
Multi CAS
No
Molecular Formula
C15H10BrN
Molecular Weight
284.150000
Exact Mass
282.999660
SMILES
C1=CC2=C(C(=C1)C3=CC=C(C=C3)Br)N=CC=C2
InChI
InChI=1S/C15H10BrN/c16-13-8-6-11(7-9-13)14-5-1-3-12-4-2-10-17-15(12)14/h1-10H
InChIKey
RAFPKRKWQYIVDC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
74.88
TPSA
12.89

LogP / Solubility

WLOGP
4.66
MLOGP
4.11
XLogP3
4.6
Consensus LogP
4.46
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
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)
-1.14

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P264, P280, P302+P352, P321, P332+P317, and P362+P364

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