CAS RN: 1632286-25-9
4-chloro-6-aMinocinnoline
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1632286-25-9
- Purity/Analytical Methods: >99.0%
1632286-25-9 / 4-chlorocinnolin-6-amine
Basic Information
CAS
1632286-25-9
Multi CAS
No
Molecular Formula
C8H6ClN3
Molecular Weight
179.600000
Exact Mass
179.025025
SMILES
C1=CC2=C(C=C1N)C(=CN=N2)Cl
InChI
InChI=1S/C8H6ClN3/c9-7-4-11-12-8-2-1-5(10)3-6(7)8/h1-4H,10H2
InChIKey
RNVIIXWTKFKMOD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.96
TPSA
51.8
LogP / Solubility
WLOGP
1.87
MLOGP
1.64
XLogP3
1.1
Consensus LogP
1.54
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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