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CAS 187035-79-6 ETHYL 2-CHLORO-4-(TRIFLUOROMETHYL)PYRIMIDINE-5-CARBOXYLATE molecular structure lightbox
CAS RN: 187035-79-6

ETHYL 2-CHLORO-4-(TRIFLUOROMETHYL)PYRIMIDINE-5-CARBOXYLATE

  • Product code: SSC-086903
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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: 1g, 5g, 10g, 25g
  • Available purity: ≥98%
  • 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 187035-79-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 1 In Stock Hong Kong Inquiry
5g ≥98% 1 In Stock Shenzhen Inquiry
10g ≥98% 0 Out of Stock Hong Kong Inquiry
25g ≥98% 0 Out of Stock Hong Kong Inquiry

187035-79-6 / ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate

Standard CAS: 187035-79-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
187035-79-6
Multi CAS
No
Molecular Formula
C8H6ClF3N2O2
Molecular Weight
254.590000
Exact Mass
254.006990
SMILES
CCOC(=O)C1=CN=C(N=C1C(F)(F)F)Cl
InChI
InChI=1S/C8H6ClF3N2O2/c1-2-16-6(15)4-3-13-7(9)14-5(4)8(10,11)12/h3H,2H2,1H3
InChIKey
UDDSDBJYAMHCCW-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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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