CAS RN: 1459205-36-7
1-(4-(Aminomethyl)phenyl)pyridin-1-ium chloride
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.20251227 | 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1459205-36-7
- Purity/Analytical Methods: >99.0%
1459205-36-7 / (4-pyridin-1-ium-1-ylphenyl)methanamine chloride
Basic Information
CAS
1459205-36-7
Multi CAS
No
Molecular Formula
C12H13ClN2
Molecular Weight
220.700000
Exact Mass
220.076726
SMILES
C1=CC=[N+](C=C1)C2=CC=C(C=C2)CN.[Cl-]
InChI
InChI=1S/C12H13N2.ClH/c13-10-11-4-6-12(7-5-11)14-8-2-1-3-9-14;/h1-9H,10,13H2;1H/q+1;/p-1
InChIKey
IWJUNRJXBXYTMP-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.87
TPSA
29.9
LogP / Solubility
WLOGP
-1.57
MLOGP
-1.38
XLogP3
-1.57
Consensus LogP
-1.51
Log S (ESOL)
-0.68
Class (ESOL)
Very soluble
Log S (Ali)
-0.23
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.03
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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