CAS RN: 1780904-31-5
Quinoline, 3,6-dibromo-4-methyl-
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS1780904-31-5
- Purity/Analytical Methods: >99.0%
1780904-31-5 / 3,6-dibromo-4-methylquinoline
Basic Information
CAS
1780904-31-5
Multi CAS
No
Molecular Formula
C10H7Br2N
Molecular Weight
300.980000
Exact Mass
300.892470
SMILES
CC1=C2C=C(C=CC2=NC=C1Br)Br
InChI
InChI=1S/C10H7Br2N/c1-6-8-4-7(11)2-3-10(8)13-5-9(6)12/h2-5H,1H3
InChIKey
PZPWGXFLIHYFAC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
1
Molar refractivity
61.88
TPSA
12.89
LogP / Solubility
WLOGP
4.07
MLOGP
3.59
XLogP3
3.9
Consensus LogP
3.85
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
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)
-1.67
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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