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CAS 216060-06-9 8-Bromo-quinoline-2,4-dicarboxylic acid molecular structure lightbox
CAS RN: 216060-06-9

8-Bromo-quinoline-2,4-dicarboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260207 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS216060-06-9
  • Purity/Analytical Methods: >99.0%
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216060-06-9 / 8-bromoquinoline-2,4-dicarboxylic acid

Standard CAS: 216060-06-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216060-06-9
Multi CAS
No
Molecular Formula
C11H6BrNO4
Molecular Weight
296.070000
Exact Mass
294.948020
SMILES
C1=CC2=C(C(=C1)Br)N=C(C=C2C(=O)O)C(=O)O
InChI
InChI=1S/C11H6BrNO4/c12-7-3-1-2-5-6(10(14)15)4-8(11(16)17)13-9(5)7/h1-4H,(H,14,15)(H,16,17)
InChIKey
CVVIPWRSINNKPF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.36
TPSA
87.49

LogP / Solubility

WLOGP
2.39
MLOGP
2.12
XLogP3
2.3
Consensus LogP
2.27
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly 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)
-2.83

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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