CAS RN: 941294-42-4
6-chloro-N-pentylpyridazin-3-amine
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS941294-42-4
- Purity/Analytical Methods: >99.0%
941294-42-4 / 6-chloro-N-pentylpyridazin-3-amine
Basic Information
CAS
941294-42-4
Multi CAS
No
Molecular Formula
C9H14CLN3
Molecular Weight
199.680000
Exact Mass
199.087625
InChI
InChI=1S/C9H14ClN3/c1-2-3-4-7-11-9-6-5-8(10)12-13-9/h5-6H,2-4,7H2,1H3,(H,11,13)
InChIKey
DOFGMCLSYOTWFX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.06
TPSA
37.81
LogP / Solubility
WLOGP
2.73
MLOGP
2.4
XLogP3
2.9
Consensus LogP
2.68
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2
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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