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CAS 1245898-27-4 2-(2,4,6-trichloropyrimidin-5-yl)acetaldehyde molecular structure lightbox
CAS RN: 1245898-27-4

2-(2,4,6-trichloropyrimidin-5-yl)acetaldehyde

  • Product code: SSC-028569
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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: 0.25g
  • 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 1245898-27-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1245898-27-4 / 2-(2,4,6-trichloropyrimidin-5-yl)acetaldehyde

Standard CAS: 1245898-27-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1245898-27-4
Multi CAS
No
Molecular Formula
C6H3Cl3N2O
Molecular Weight
225.500000
Exact Mass
223.931096
SMILES
C(C=O)C1=C(N=C(N=C1Cl)Cl)Cl
InChI
InChI=1S/C6H3Cl3N2O/c7-4-3(1-2-12)5(8)11-6(9)10-4/h2H,1H2
InChIKey
MZYDTDQBKJFHGC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
46.83
TPSA
42.85

LogP / Solubility

WLOGP
2.18
MLOGP
1.92
XLogP3
2.5
Consensus LogP
2.2
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly 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)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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