tert-butyl N-({[(tert-butoxy)carbonyl]amino}({[(tert-butoxy)carbonyl]imino})methyl)carbamate

• ChemBase ID: 141130
• Molecular Formular: C16H29N3O6
• Molecular Mass: 359.41796
• Monoisotopic Mass: 359.20563566
• SMILES: CC(C)(C)OC(=O)NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H29N3O6/c1-14(2,3)23-11(20)17-10(18-12(21)24-15(4,5)6)19-13(22)25-16(7,8)9/h1-9H3,(H2,17,18,19,20,21,22)
• InChIKey: XZGNHTJSFCBWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-({[(tert-butoxy)carbonyl]amino}({[(tert-butoxy)carbonyl]imino})methyl)carbamate
• IUPAC Traditional name: tert-butyl N-{[(tert-butoxycarbonyl)amino][(tert-butoxycarbonyl)imino]methyl}carbamate
• Synonyms: N,N′,N′′-Tri-Boc-guanidine; N,N′,N′′-三叔丁氧羰基胍

Database IDs

• CAS Number: 216584-22-4
• MDL Number: MFCD11656061
• PubChem SID: 162235365
• PubChem CID: 10570451

CALCULATED PROPERTIES

• Acid pKa: 9.276615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1822371
• LogD (pH = 7.4): 3.177227
• Log P: 3.1823015
• Molar Refractivity: 89.985 cm^3
• Polarizability: 35.62335 Å^3
• Polar Surface Area: 115.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-196 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H29N3O6

DETAILS

Sigma Aldrich - 697273

Packaging
1, 5 g in glass bottle