![CAS 1269393-72-7 N-methyl-1-[2-(1H-pyrazol-1-yl)phenyl]methanamine dihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1269393-72-7.gif)
CAS RN: 1269393-72-7
N-methyl-1-[2-(1H-pyrazol-1-yl)phenyl]methanamine dihydrochloride
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1269393-72-7
- Purity/Analytical Methods: >99.0%
1269393-72-7 / N-methyl-1-(2-pyrazol-1-ylphenyl)methanamine;dihydrochloride
Basic Information
CAS
1269393-72-7
Multi CAS
No
Molecular Formula
C11H15Cl2N3
Molecular Weight
260.160000
Exact Mass
259.064303
SMILES
CNCC1=CC=CC=C1N2C=CC=N2.Cl.Cl
InChI
InChI=1S/C11H13N3.2ClH/c1-12-9-10-5-2-3-6-11(10)14-8-4-7-13-14;;/h2-8,12H,9H2,1H3;2*1H
InChIKey
LASVTNFAEAPCBN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.82
TPSA
29.85
LogP / Solubility
WLOGP
2.44
MLOGP
2.15
XLogP3
2.44
Consensus LogP
2.34
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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