CAS RN: 1189105-50-7
7-Bromo-4-chloro-8-methyl-2-propylquinoline
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1189105-50-7
- Purity/Analytical Methods: >99.0%
1189105-50-7 / 7-bromo-4-chloro-8-methyl-2-propylquinoline
7-Bromo-4-chloro-8-methyl-2-propylquinoline | DTXSID50671047 | MFCD12675129
Basic Information
CAS
1189105-50-7
Multi CAS
No
Molecular Formula
C13H13BrClN
Molecular Weight
298.600000
Exact Mass
296.991990
SMILES
CCCC1=CC(=C2C=CC(=C(C2=N1)C)Br)Cl
InChI
InChI=1S/C13H13BrClN/c1-3-4-9-7-12(15)10-5-6-11(14)8(2)13(10)16-9/h5-7H,3-4H2,1-2H3
InChIKey
COSPGAOVJFFOTP-UHFFFAOYSA-N
Synonyms
7-Bromo-4-chloro-8-methyl-2-propylquinoline
DTXSID50671047
MFCD12675129
AS-85335
H36325
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
73.19
TPSA
12.89
LogP / Solubility
WLOGP
4.91
MLOGP
4.33
XLogP3
5.1
Consensus LogP
4.78
Log S (ESOL)
-5.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.92
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)
-1.05
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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