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141-94-6

141-94-6 structural image
Product Name: Hexetidine
Formula: C21H45N3
Synonyms: 5-Amino-1,3-bis(2-ethylhexyl)hexahydro-5-methylpyrimidine;Hexetidine, mixture of stereoisomers;NSC 17764
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CHEMICAL AND PHYSICAL PROPERTIES

Color/Form Liquid
Boiling Point 160 °C at 0.4 mm Hg
Melting Point Freezing point = 70 °C
Solubility Soluble in petroleum ether, methanol, benzene, acetone, ethanol, n-hexane, chloroform
Density 0.8889 at 20 °C
Refractive Index Index of refraction = 1.4668 at 20 °C/D
Dissociation Constants pKa = 8.3
Collision Cross Section 194 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]
Other Experimental Properties Good thermal stability

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P337+P313:IF eye irritation persists: Get medical advice/attention.

COMPUTED DESCRIPTORS

Molecular Weight 339.6 g/mol
XLogP3 5.7
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 3
Rotatable Bond Count 12
Exact Mass 339.361348448 g/mol
Monoisotopic Mass 339.361348448 g/mol
Topological Polar Surface Area 32.5 Ų
Heavy Atom Count 24
Formal Charge 0
Complexity 292
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 2
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine is an organonitrogen heterocyclic compound and an organic heteromonocyclic compound.

RELATED SUPPLIERS

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product:141-94-6 Hexetidine 98%
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