6283-25-6|2-Chloro-5-nitroaniline

Introduction

CAS No. :	6283-25-6	MDL No. :	MFCD00007668
Formula :	C6H5ClN2O2	Boiling Point :	-
Linear Structure Formula :	H2NC6H3(Cl)NO2	InChI Key :	KWIXNFOTNVKIGM-UHFFFAOYSA-N
M.W :	172.57	Pubchem ID :	22691
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.68
TPSA :	71.84 Ų

Pharmacokinetics

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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.384 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.073 mg/ml ; 0.000423 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.61 mg/ml ; 0.00931 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P273-P260-P262-P280-P391-P301+P310+P330-P302+P352+P310-P304+P340+P310-P403+P233	UN#:	2237
Hazard Statements:	H300+H310+H330-H315-H319-H373-H341-H411	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine