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CAS 720-01-4 Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate molecular structure lightbox
CAS RN: 720-01-4

Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate

  • Product code: SSC-181535
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g, 0.25g, 1g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 720-01-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 2 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Hong Kong Inquiry
1g >97% 0 Out of Stock Beijing Inquiry

720-01-4 / ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate

Standard CAS: 720-01-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
720-01-4
Multi CAS
No
Molecular Formula
C8H6CLF3N2O2
Molecular Weight
254.590000
Exact Mass
254.006990
InChI
InChI=1S/C8H6ClF3N2O2/c1-2-16-6(15)4-3-13-7(8(10,11)12)14-5(4)9/h3H,2H2,1H3
InChIKey
DSULCDCBENGHAX-UHFFFAOYSA-N

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
2.3
Consensus LogP
2.23
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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