CAS RN: 1185300-66-6
C-Pyridin-4-yl-C-o-tolyl-methylaminedihydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250118 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1185300-66-6
- Purity/Analytical Methods: >99.0%
1185300-66-6 / (2-methylphenyl)-pyridin-4-ylmethanamine;dihydrochloride
[(2-Methylphenyl)(4-pyridinyl)methyl]amine dihydrochloride | Pyridin-4-yl(o-tolyl)methanamine dihydrochloride | MFCD09997564
Basic Information
CAS
1185300-66-6
Multi CAS
No
Molecular Formula
C13H16Cl2N2
Molecular Weight
271.180000
Exact Mass
270.069054
SMILES
CC1=CC=CC=C1C(C2=CC=NC=C2)N.Cl.Cl
InChI
InChI=1S/C13H14N2.2ClH/c1-10-4-2-3-5-12(10)13(14)11-6-8-15-9-7-11;;/h2-9,13H,14H2,1H3;2*1H
InChIKey
YXGXZKIFXHVRKN-UHFFFAOYSA-N
Synonyms
[(2-Methylphenyl)(4-pyridinyl)methyl]amine dihydrochloride
Pyridin-4-yl(o-tolyl)methanamine dihydrochloride
MFCD09997564
(2-methylphenyl)-pyridin-4-ylmethanamine;dihydrochloride
c-pyridin-4-yl-c-o-tolyl-methylamine dihydrochloride
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
75.94
TPSA
38.91
LogP / Solubility
WLOGP
3.28
MLOGP
2.9
XLogP3
3.28
Consensus LogP
3.15
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly 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)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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