CAS RN: 153196-51-1
(1-Benzyl-1,2,3,6-tetrahydropyridin-4-yl)methanamine
- Product code: SSC-062734
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
153196-51-1 / (1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methanamine
Basic Information
CAS
153196-51-1
Multi CAS
No
Molecular Formula
C13H18N2
Molecular Weight
202.300000
Exact Mass
202.146999
SMILES
C1CN(CC=C1CN)CC2=CC=CC=C2
InChI
InChI=1S/C13H18N2/c14-10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13/h1-6H,7-11,14H2
InChIKey
MXOAGBOBRDXXEO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.47
TPSA
29.26
LogP / Solubility
WLOGP
1.78
MLOGP
1.56
XLogP3
0.9
Consensus LogP
1.41
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately 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)
-2.69
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
