141-94-6
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 |
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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 |
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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 |
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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.