1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine

• ChemBase ID: 91971
• Molecular Formular: C21H45N3
• Molecular Mass: 339.6021
• Monoisotopic Mass: 339.36134846
• SMILES: N1(CN(CC(C1)(C)N)CC(CCCC)CC)CC(CCCC)CC
• Canonical SMILES: CCCCC(CN1CN(CC(CCCC)CC)CC(C1)(C)N)CC
• InChI: InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3
• InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine
• IUPAC Traditional name: oraldene
• Synonyms: 5-Amino-1,3-bis(2-ethylhexyl)hexahydro-5-methylpyrimidine, mix of diastereomers; Hexetidine, mixture of stereoisomers; NSC 17764; 5-Amino-1,3-bis(2-ethylhexyl)hexahydro-5-methylpyrimidine; HEXETIDINE; 海克替啶，立体异构体混合物; 5-氨基-1,3-二(2-乙基己基)-5-甲基六氢嘧啶; 六丁啶,立体异构体的混合物

Database IDs

• CAS Number: 141-94-6
• EC Number: 205-513-5
• MDL Number: MFCD00010428
• Beilstein Number: 161071
• Merck Index: 144703
• PubChem SID: 24855691; 162078669
• PubChem CID: 3607

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0085523
• LogD (pH = 7.4): 4.0044155
• Log P: 5.7359056
• Molar Refractivity: 107.4023 cm^3
• Polarizability: 43.3371 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 160 °C/0.4 mmHg(lit.); 160°C/0.4mm
• Flash Point: 158 °F; 70 °C; 70°C(158°F)
• Density: 0.889; 0.889 g/mL at 25 °C(lit.); 0.89 g/ml
• Refractive Index: 1.4645; n20/D 1.4649(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H227; H315-H319-H335
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H45N3

DETAILS

MP Biomedicals - 02157369

1 ml = approx. 0.89 g

Sigma Aldrich - 259187

Packaging
1, 10 g in glass bottle
Application
Involved in studies:
• To identify pure liquid salt forms of aspirin1
• Of alkyl based selective displacers for protein purification via ion exchange chromatography2
• Of the in vivo application of models for testing drugs against nonreplicating Mycobacterium tuberculosis 3
• Nutrient-sensitized screening for drugs that shift the energy metabolism from mitochondrial respiration to glycolysis4
• Inhibition of angiogensis5
• Screening antimalarial drugs6
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 259187.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.