tert-butyl N-({[(tert-butoxy)carbonyl]amino}[(2-hydroxyethyl)imino]methyl)carbamate

• ChemBase ID: 151950
• Molecular Formular: C13H25N3O5
• Molecular Mass: 303.3547
• Monoisotopic Mass: 303.17942092
• SMILES: CC(C)(C)OC(=O)NC(=NCCO)NC(=O)OC(C)(C)C
• Canonical SMILES: OCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H25N3O5/c1-12(2,3)20-10(18)15-9(14-7-8-17)16-11(19)21-13(4,5)6/h17H,7-8H2,1-6H3,(H2,14,15,16,18,19)
• InChIKey: NHRGPOQWQFSEOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-({[(tert-butoxy)carbonyl]amino}[(2-hydroxyethyl)imino]methyl)carbamate
• IUPAC Traditional name: tert-butyl N-{[(tert-butoxycarbonyl)amino][(2-hydroxyethyl)imino]methyl}carbamate
• Synonyms: 1,3-Di-Boc-2-(2-hydroxyethyl)guanidine; 1,3-二-Boc-2-(2-羟乙基)胍

Database IDs

• CAS Number: 215050-11-6
• MDL Number: MFCD03791114
• PubChem SID: 24889276; 162246096
• PubChem CID: 4245501

CALCULATED PROPERTIES

• Acid pKa: 9.58683
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5059111
• LogD (pH = 7.4): 1.5036241
• Log P: 1.5061198
• Molar Refractivity: 76.3789 cm^3
• Polarizability: 29.942963 Å^3
• Polar Surface Area: 109.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-125 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C13H25N3O5

DETAILS

Sigma Aldrich - 89799

Other Notes
Guanidinylation reagent1,2
Packaging
1 g in poly bottle