oxalic acid tert-butyl N-(2-{2-[2-(aminomethoxy)ethoxy]ethoxy}ethyl)carbamate

• ChemBase ID: 156951
• Molecular Formular: C14H28N2O9
• Molecular Mass: 368.38012
• Monoisotopic Mass: 368.17948049
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCOCN.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCOCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H26N2O5.C2H2O4/c1-12(2,3)19-11(15)14-4-5-16-6-7-17-8-9-18-10-13;3-1(4)2(5)6/h4-10,13H2,1-3H3,(H,14,15);(H,3,4)(H,5,6)
• InChIKey: UORCFVVSIBLCCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid tert-butyl N-(2-{2-[2-(aminomethoxy)ethoxy]ethoxy}ethyl)carbamate
• IUPAC Traditional name: oxalic acid tert-butyl N-(2-{2-[2-(aminomethoxy)ethoxy]ethoxy}ethyl)carbamate
• Synonyms: N-Boc-2,2′-[oxybis(ethylenoxy)]diethylamine oxalate salt; N-Boc-1,11-diamino-3,6,9-trioxaundecane oxalate salt; N-Boc-2,2′-[氧二(乙烯氧)]二乙胺; N-Boc-1,11-二氨基-3,6,9-三氧杂十一烷

Database IDs

• CAS Number: 101187-40-0(freebase)
• MDL Number: MFCD11975204
• PubChem SID: 162251088
• PubChem CID: 71312373

CALCULATED PROPERTIES

• Acid pKa: 14.565771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7410395
• LogD (pH = 7.4): -1.2128371
• Log P: 0.03882913
• Molar Refractivity: 70.6816 cm^3
• Polarizability: 28.410065 Å^3
• Polar Surface Area: 92.04 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (TLC)
• Grade: purum
• Impurities: ≤3.0% water
• Empirical Formula (Hill Notation): C13H28N2O5 · C2H2O4