CAS RN: 76091-02-6
1-(2-chlorophenyl)-1H-pyrazol-3-amine
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS76091-02-6
- Purity/Analytical Methods: >99.0%
76091-02-6 / 1-(2-chlorophenyl)pyrazol-3-amine
Basic Information
CAS
76091-02-6
Multi CAS
No
Molecular Formula
C9H8CLN3
Molecular Weight
193.630000
Exact Mass
193.040675
InChI
InChI=1S/C9H8ClN3/c10-7-3-1-2-4-8(7)13-6-5-9(11)12-13/h1-6H,(H2,11,12)
InChIKey
SDVLYOOTZZBLCN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.99
TPSA
43.84
LogP / Solubility
WLOGP
2.11
MLOGP
1.85
XLogP3
2.2
Consensus LogP
2.05
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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