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 |
|---|---|
| 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.