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CAS 1027059-34-2 4-Pyrimidinecarboxylic acid, 2-chloro-6-(trifluoromethyl)-, ethyl ester molecular structure lightbox
CAS RN: 1027059-34-2

4-Pyrimidinecarboxylic acid, 2-chloro-6-(trifluoromethyl)-, ethyl ester

  • Product code: SSC-004029
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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 1027059-34-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1027059-34-2 / ethyl 2-chloro-6-(trifluoromethyl)pyrimidine-4-carboxylate

Ethyl 2-chloro-6-(trifluoromethyl)pyrimidine-4-carboxylate | MFCD16660456 | SCHEMBL25136323

Standard CAS: 1027059-34-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1027059-34-2
Multi CAS
No
Molecular Formula
C8H6ClF3N2O2
Molecular Weight
254.590000
Exact Mass
254.006990
SMILES
CCOC(=O)C1=CC(=NC(=N1)Cl)C(F)(F)F
InChI
InChI=1S/C8H6ClF3N2O2/c1-2-16-6(15)4-3-5(8(10,11)12)14-7(9)13-4/h3H,2H2,1H3
InChIKey
LJZHVJNOQQFUIW-UHFFFAOYSA-N
Synonyms
Ethyl 2-chloro-6-(trifluoromethyl)pyrimidine-4-carboxylate MFCD16660456 SCHEMBL25136323 SY420303 EN300-212416

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
48
TPSA
52.08

LogP / Solubility

WLOGP
2.33
MLOGP
2.05
XLogP3
2.6
Consensus LogP
2.33
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-2.62

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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