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CAS 700803-93-6 4-CHLORO-2-(4-METHYLPIPERAZIN-1-YL)PYRIMIDINE molecular structure lightbox
CAS RN: 700803-93-6

4-CHLORO-2-(4-METHYLPIPERAZIN-1-YL)PYRIMIDINE

  • Product code: SSC-179863
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 700803-93-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

700803-93-6 / 4-chloro-2-(4-methylpiperazin-1-yl)pyrimidine

Standard CAS: 700803-93-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
700803-93-6
Multi CAS
No
Molecular Formula
C9H13CLN4
Molecular Weight
212.680000
Exact Mass
212.082874
InChI
InChI=1S/C9H13ClN4/c1-13-4-6-14(7-5-13)9-11-3-2-8(10)12-9/h2-3H,4-7H2,1H3
InChIKey
ZYWHXNPWXUXKSX-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
4
Molar refractivity
56.75
TPSA
32.26

LogP / Solubility

WLOGP
0.88
MLOGP
0.78
XLogP3
1.4
Consensus LogP
1.02
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-3.39

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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