tert-Butylhydrazine hydrochloride

Introduction

CAS No. :	7400-27-3	MDL No. :	MFCD00012947
Formula :	C4H13ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DDPWVABNMBRBFI-UHFFFAOYSA-N
M.W :	124.61	Pubchem ID :	81889
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.85
TPSA :	38.05 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	-0.76
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.08
Solubility :	10.5 mg/ml ; 0.084 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	7.48 mg/ml ; 0.06 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	26.0 mg/ml ; 0.208 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P264-P280-P337+P313-P305+P351+P338-P332+P313-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302-H316-H319	Packing Group:	N/A
GHS Pictogram:

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