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CAS 1314401-24-5 4,5,6-trichloro-2-(3-pyridinyl)pyriMidine molecular structure lightbox
CAS RN: 1314401-24-5

4,5,6-trichloro-2-(3-pyridinyl)pyriMidine

  • Product code: SSC-038325
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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 1314401-24-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1314401-24-5 / 4,5,6-trichloro-2-pyridin-3-ylpyrimidine

Standard CAS: 1314401-24-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1314401-24-5
Multi CAS
No
Molecular Formula
C9H4Cl3N3
Molecular Weight
260.500000
Exact Mass
258.947080
SMILES
C1=CC(=CN=C1)C2=NC(=C(C(=N2)Cl)Cl)Cl
InChI
InChI=1S/C9H4Cl3N3/c10-6-7(11)14-9(15-8(6)12)5-2-1-3-13-4-5/h1-4H
InChIKey
PAWOLWBKASDWNI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
60.29
TPSA
38.67

LogP / Solubility

WLOGP
3.5
MLOGP
3.09
XLogP3
3.3
Consensus LogP
3.3
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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