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Ethyl 4-chloro-2-trifluoromethylpyrimidine-5-carboxylate

Ethyl 4-chloro-2-trifluoromethylpyrimidine-5-carboxylate

CAS No. :720-01-4MDL No. :MFCD00173897Formula :C8H6ClF3N2O2Boiling Point :-Linear Structure Formula :-InChI Key :DSULCDC

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CAS No. :720-01-4 Brand :Qitai
Formula :C8H6ClF3N2O2 M.W :254.59

Introduction

CAS No. :720-01-4 MDL No. :MFCD00173897
Formula : C8H6ClF3N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DSULCDCBENGHAX-UHFFFAOYSA-N
M.W : 254.59 Pubchem ID :2737166
Synonyms :

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 4
Num. H-bond acceptors : 7.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.13
TPSA : 52.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 3.48
Log Po/w (MLOGP) : 1.52
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.41

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.335 mg/ml ; 0.00132 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.237 mg/ml ; 0.00093 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.64
Solubility : 0.0582 mg/ml ; 0.000229 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.88
Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram: