Methyl 2-amino-3,3,3-trifluoropropanoate hydrochloride

Introduction

CAS No. :	134297-36-2	MDL No. :	MFCD08532471
Formula :	C4H7ClF3NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HFMMPCAGCWNDCW-UHFFFAOYSA-N
M.W :	193.55	Pubchem ID :	14825460
Synonyms :		Chemical Name :	Methyl 2-amino-3,3,3-trifluoropropanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.49
TPSA :	52.32 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	5.18 mg/ml ; 0.0267 mol/l
Class :	Very soluble
Log S (Ali) :	-1.85
Solubility :	2.71 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.52
Solubility :	58.6 mg/ml ; 0.303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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