CAS RN: 1427195-19-4
2-(4-Piperazin-1-yl-phenyl)-pyrimidine dihydrochloride
- Product code: SSC-053552
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 |
1427195-19-4 / 2-(4-piperazin-1-ylphenyl)pyrimidine;dihydrochloride
Basic Information
CAS
1427195-19-4
Multi CAS
No
Molecular Formula
C14H18Cl2N4
Molecular Weight
313.200000
Exact Mass
312.090852
SMILES
C1CN(CCN1)C2=CC=C(C=C2)C3=NC=CC=N3.Cl.Cl
InChI
InChI=1S/C14H16N4.2ClH/c1-6-16-14(17-7-1)12-2-4-13(5-3-12)18-10-8-15-9-11-18;;/h1-7,15H,8-11H2;2*1H
InChIKey
NNUPFUNYMQHELR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
87.05
TPSA
41.05
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
2.4
Consensus LogP
2.31
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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