CAS RN: 151772-24-6
2,4-Dichloro-6-methoxy-3-quinolinecarboxaldehyde
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS151772-24-6
- Purity/Analytical Methods: >99.0%
151772-24-6 / 2,4-dichloro-6-methoxyquinoline-3-carbaldehyde
Basic Information
CAS
151772-24-6
Multi CAS
No
Molecular Formula
C11H7Cl2NO2
Molecular Weight
256.080000
Exact Mass
254.985384
SMILES
COC1=CC2=C(C=C1)N=C(C(=C2Cl)C=O)Cl
InChI
InChI=1S/C11H7Cl2NO2/c1-16-6-2-3-9-7(4-6)10(12)8(5-15)11(13)14-9/h2-5H,1H3
InChIKey
INUHYLAJVYJEND-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
63.7
TPSA
39.19
LogP / Solubility
WLOGP
3.36
MLOGP
2.97
XLogP3
3.2
Consensus LogP
3.18
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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