2-Chloro-5-nitropyrimidine

Introduction

CAS No. :	10320-42-0	MDL No. :	MFCD04117995
Formula :	C4H2ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OFCBNMYNAHUDGE-UHFFFAOYSA-N
M.W :	159.53	Pubchem ID :	82544
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.86
TPSA :	71.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	-0.94
Log Po/w (SILICOS-IT) :	-0.41
Consensus Log Po/w :	0.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.36 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (Ali) :	-2.08
Solubility :	1.32 mg/ml ; 0.00828 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	3.67 mg/ml ; 0.023 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P272-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338+P310-P333+P313-P403+P233-P405-P501	UN#:	3335
Hazard Statements:	H302-H315-H317-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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