CAS RN: 62821-88-9
2-(3,5-DIMETHYL-PYRAZOL-1-YL)-ETHYLAMINE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS62821-88-9
- Purity/Analytical Methods: >99.0%
62821-88-9 / 2-(3,5-dimethylpyrazol-1-yl)ethanamine
Basic Information
CAS
62821-88-9
Multi CAS
No
Molecular Formula
C7H13N3
Molecular Weight
139.200000
Exact Mass
139.110947
InChI
InChI=1S/C7H13N3/c1-6-5-7(2)10(9-6)4-3-8/h5H,3-4,8H2,1-2H3
InChIKey
FXLOXQBWUPCCDL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.76
TPSA
43.84
LogP / Solubility
WLOGP
0.46
MLOGP
0.4
Consensus LogP
0.29
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.19
Class (SILICOS-IT)
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)
-3.24
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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