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CAS 70458-86-5 3-Quinolinecarboxylic acid, 6-bromo-7-chloro-1-ethyl-1,4-dihydro-4-oxo- molecular structure lightbox
CAS RN: 70458-86-5

3-Quinolinecarboxylic acid, 6-bromo-7-chloro-1-ethyl-1,4-dihydro-4-oxo-

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Batchno.20250302 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS70458-86-5
  • Purity/Analytical Methods: >99.0%
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70458-86-5 / 6-bromo-7-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid

Standard CAS: 70458-86-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
70458-86-5
Multi CAS
No
Molecular Formula
C12H9BRCLNO3
Molecular Weight
330.560000
Exact Mass
328.945430
InChI
InChI=1S/C12H9BrClNO3/c1-2-15-5-7(12(17)18)11(16)6-3-8(13)9(14)4-10(6)15/h3-5H,2H2,1H3,(H,17,18)
InChIKey
SCQCVNGDOVTSOH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.55
TPSA
59.3

LogP / Solubility

WLOGP
3.14
MLOGP
2.77
XLogP3
3
Consensus LogP
2.97
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

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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