(3-Nitrophenyl)hydrazine hydrochloride

Introduction

CAS No. :	636-95-3	MDL No. :	MFCD00012939
Formula :	C6H8ClN3O2	Boiling Point :	-
Linear Structure Formula :	O2NC6H4NHNH3Cl	InChI Key :	BKOYKMLGFFASBG-UHFFFAOYSA-N
M.W :	189.60	Pubchem ID :	5464285
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.44
TPSA :	83.87 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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	-1.79
Consensus Log Po/w :	0.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.952 mg/ml ; 0.00502 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.175 mg/ml ; 0.000922 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	6.65 mg/ml ; 0.0351 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P501-P261-P270-P240-P210-P241-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312	UN#:	1325
Hazard Statements:	H302+H312+H332-H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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