CAS RN: 2094861-76-2
2-(piperidin-3-yl)pyrimidine dihydrochloride
- Product code: SSC-099250
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 | Beijing | Inquiry |
2094861-76-2 / 2-piperidin-3-ylpyrimidine;dihydrochloride
Basic Information
CAS
2094861-76-2
Multi CAS
No
Molecular Formula
C9H15Cl2N3
Molecular Weight
236.140000
Exact Mass
235.064303
SMILES
C1CC(CNC1)C2=NC=CC=N2.Cl.Cl
InChI
InChI=1S/C9H13N3.2ClH/c1-3-8(7-10-4-1)9-11-5-2-6-12-9;;/h2,5-6,8,10H,1,3-4,7H2;2*1H
InChIKey
ODIJFFYNUGBLFS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.37
TPSA
37.81
LogP / Solubility
WLOGP
1.79
MLOGP
1.58
XLogP3
1.79
Consensus LogP
1.72
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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