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CAS 1189106-89-5 6-Bromo-2,8-dimethylquinoline-3-carboxylic acid ethyl ester molecular structure lightbox
CAS RN: 1189106-89-5

6-Bromo-2,8-dimethylquinoline-3-carboxylic acid ethyl ester

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  • Product code: starshine_CAS1189106-89-5
  • Purity/Analytical Methods: >99.0%
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1189106-89-5 / ethyl 6-bromo-2,8-dimethylquinoline-3-carboxylate

6-Bromo-2,8-dimethylquinoline-3-carboxylic acid ethyl ester | Ethyl 6-bromo-2,8-dimethylquinoline-3-carboxylate | MFCD12675068

Standard CAS: 1189106-89-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1189106-89-5
Multi CAS
No
Molecular Formula
C14H14BrNO2
Molecular Weight
308.170000
Exact Mass
307.020790
SMILES
CCOC(=O)C1=C(N=C2C(=CC(=CC2=C1)Br)C)C
InChI
InChI=1S/C14H14BrNO2/c1-4-18-14(17)12-7-10-6-11(15)5-8(2)13(10)16-9(12)3/h5-7H,4H2,1-3H3
InChIKey
VJYQABAYMMJICK-UHFFFAOYSA-N
Synonyms
6-Bromo-2,8-dimethylquinoline-3-carboxylic acid ethyl ester Ethyl 6-bromo-2,8-dimethylquinoline-3-carboxylate MFCD12675068 DTXSID90670993 AS-85340

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
74.87
TPSA
39.19

LogP / Solubility

WLOGP
3.79
MLOGP
3.35
XLogP3
3.9
Consensus LogP
3.68
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
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)
-1.91

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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