CAS RN: 57999-08-3
4-(4-bromophenyl)-1H-pyrazol-5-amine
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS57999-08-3
- Purity/Analytical Methods: >99.0%
57999-08-3 / 4-(4-bromophenyl)-1H-pyrazol-5-amine
Basic Information
CAS
57999-08-3
Multi CAS
Yes
Molecular Formula
BC9H8Rn3
Molecular Weight
238.080000
Exact Mass
236.990160
InChI
InChI=1S/C9H8BrN3/c10-7-3-1-6(2-4-7)8-5-12-13-9(8)11/h1-5H,(H3,11,12,13)
InChIKey
ABKUXQSVMWMABM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
56.14
TPSA
54.7
LogP / Solubility
WLOGP
2.42
MLOGP
2.14
XLogP3
2.2
Consensus LogP
2.25
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly 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)
-2.45
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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