2-[2-(propan-2-yl)-1,3-oxazolidin-3-yl]ethyl N-{6-[({2-[2-(propan-2-yl)-1,3-oxazolidin-3-yl]ethoxy}carbonyl)amino]hexyl}carbamate

• ChemBase ID: 137318
• Molecular Formular: C24H46N4O6
• Molecular Mass: 486.64524
• Monoisotopic Mass: 486.34173521
• SMILES: CC(C)C1N(CCO1)CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C
• Canonical SMILES: CC(C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C)C
• InChI: InChI=1S/C24H46N4O6/c1-19(2)21-27(11-15-31-21)13-17-33-23(29)25-9-7-5-6-8-10-26-24(30)34-18-14-28-12-16-32-22(28)20(3)4/h19-22H,5-18H2,1-4H3,(H,25,29)(H,26,30)
• InChIKey: KQYKAMMEDGWORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1,3-oxazolidin-3-yl]ethyl N-{6-[({2-[2-(propan-2-yl)-1,3-oxazolidin-3-yl]ethoxy}carbonyl)amino]hexyl}carbamate
• IUPAC Traditional name: 2-(2-isopropyl-1,3-oxazolidin-3-yl)ethyl N-[6-({[2-(2-isopropyl-1,3-oxazolidin-3-yl)ethoxy]carbonyl}amino)hexyl]carbamate
• Synonyms: Bis[2-[2-(1-methylethyl)-3-oxazolidinyl]ethyl] 1,6-hexanediylbiscarbamate; 二[2-[2-(1-甲基乙基)-3-[噁唑烷基]乙基] 1,6-己二基二氨基甲酸酯

Database IDs

• CAS Number: 59719-67-4
• EC Number: 261-879-6
• MDL Number: MFCD00274327
• PubChem SID: 24869469; 162231581
• PubChem CID: 108381

CALCULATED PROPERTIES

• Acid pKa: 15.4168215
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6358588
• LogD (pH = 7.4): 3.4159691
• Log P: 3.4322417
• Molar Refractivity: 129.9766 cm^3
• Polarizability: 51.76194 Å^3
• Polar Surface Area: 101.6 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: hydrocarbons, esters and ketones: soluble
• Boiling Point: 200 °C(lit.)
• Flash Point: 135 °F; 57 °C
• Density: 1.085 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.485(lit.)
• Viscosity: 110 poise(20 °C)(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• RID/ADR: UN 1993 3/PG 3

Product Information

• Empirical Formula (Hill Notation): C24H46N4O6

DETAILS

Sigma Aldrich - 458503

Application
Moisture scavenger, polymer additive.Latent cross-linking agent for polyurethane prepolymers.
General description
Forms hydroxyl and amino groups upon hydrolysis.