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CAS 1097250-57-1 ethyl 5,6-dichloropyriMidine-4-carboxylate molecular structure lightbox
CAS RN: 1097250-57-1

ethyl 5,6-dichloropyriMidine-4-carboxylate

  • Product code: SSC-011076
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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 1097250-57-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1097250-57-1 / ethyl 5,6-dichloropyrimidine-4-carboxylate

Ethyl 5,6-dichloropyrimidine-4-carboxylate | MFCD22576233 | Ethyl5,6-dichloropyrimidine-4-carboxylate

Standard CAS: 1097250-57-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1097250-57-1
Multi CAS
No
Molecular Formula
C7H6Cl2N2O2
Molecular Weight
221.040000
Exact Mass
219.980633
SMILES
CCOC(=O)C1=C(C(=NC=N1)Cl)Cl
InChI
InChI=1S/C7H6Cl2N2O2/c1-2-13-7(12)5-4(8)6(9)11-3-10-5/h3H,2H2,1H3
InChIKey
RJPGVCWUVPVWGX-UHFFFAOYSA-N
Synonyms
Ethyl 5,6-dichloropyrimidine-4-carboxylate MFCD22576233 Ethyl5,6-dichloropyrimidine-4-carboxylate SCHEMBL13472307 DTXSID60727160

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
48.01
TPSA
52.08

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
2.3
Consensus LogP
2
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.68

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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