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CAS 1016780-82-7 6-Bromo-4-chloro-8-methylquinoline-3-carboxylic acid ethyl ester molecular structure lightbox
CAS RN: 1016780-82-7

6-Bromo-4-chloro-8-methylquinoline-3-carboxylic acid ethyl ester

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Batchno.20250224 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1016780-82-7
  • Purity/Analytical Methods: >99.0%
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1016780-82-7 / ethyl 6-bromo-4-chloro-8-methylquinoline-3-carboxylate

ethyl 6-bromo-4-chloro-8-methylquinoline-3-carboxylate | 6-Bromo-4-chloro-8-methylquinoline-3-carboxylic acid ethyl ester | MFCD09933645

Standard CAS: 1016780-82-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1016780-82-7
Multi CAS
No
Molecular Formula
C13H11BrClNO2
Molecular Weight
328.590000
Exact Mass
326.966170
SMILES
CCOC(=O)C1=CN=C2C(=CC(=CC2=C1Cl)Br)C
InChI
InChI=1S/C13H11BrClNO2/c1-3-18-13(17)10-6-16-12-7(2)4-8(14)5-9(12)11(10)15/h4-6H,3H2,1-2H3
InChIKey
GUZLBLXLNXZMGX-UHFFFAOYSA-N
Synonyms
ethyl 6-bromo-4-chloro-8-methylquinoline-3-carboxylate 6-Bromo-4-chloro-8-methylquinoline-3-carboxylic acid ethyl ester MFCD09933645 ethyl6-bromo-4-chloro-8-methylquinoline-3-carboxylate DTXSID70640790

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
75.15
TPSA
39.19

LogP / Solubility

WLOGP
4.14
MLOGP
3.65
XLogP3
4.1
Consensus LogP
3.96
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79

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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