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CAS RN: 1402666-88-9
5-chloro-2-(piperidin-4-yl)pyrimidine hydrochloride
- Product code: SSC-050815
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1402666-88-9 / 5-chloro-2-piperidin-4-ylpyrimidine;hydrochloride
Basic Information
CAS
1402666-88-9
Multi CAS
No
Molecular Formula
C9H13Cl2N3
Molecular Weight
234.120000
Exact Mass
233.048653
SMILES
C1CNCCC1C2=NC=C(C=N2)Cl.Cl
InChI
InChI=1S/C9H12ClN3.ClH/c10-8-5-12-9(13-6-8)7-1-3-11-4-2-7;/h5-7,11H,1-4H2;1H
InChIKey
JCZGAYXHGSPADO-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
59.13
TPSA
37.81
LogP / Solubility
WLOGP
2.02
MLOGP
1.78
XLogP3
2.02
Consensus LogP
1.94
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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