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

• ChemBase ID: 152637
• Molecular Formular: C13H26N4O4
• Molecular Mass: 302.36994
• Monoisotopic Mass: 302.19540533
• SMILES: CC(C)(C)OC(=O)NC(=NCCN)NC(=O)OC(C)(C)C
• Canonical SMILES: NCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H26N4O4/c1-12(2,3)20-10(18)16-9(15-8-7-14)17-11(19)21-13(4,5)6/h7-8,14H2,1-6H3,(H2,15,16,17,18,19)
• InChIKey: GKQKBELHRNEGCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[(2-aminoethyl)imino]({[(tert-butoxy)carbonyl]amino})methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[(2-aminoethyl)imino][(tert-butoxycarbonyl)amino]methyl}carbamate
• Synonyms: 1,3-Di-Boc-2-(2-aminoethyl)guanidine; 2-(2-Aminoethyl)-1,3-di-Boc-guanidine; 1,3-二-叔丁氧羰基-2-(2-氨基乙基)胍; 2-(2-氨基乙基)-1,3-二-叔丁氧羰基-胍

Database IDs

• CAS Number: 203258-44-0
• MDL Number: MFCD04974571
• PubChem SID: 162246781; 24888185
• PubChem CID: 10990304

CALCULATED PROPERTIES

• Acid pKa: 9.593149
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6061037
• LogD (pH = 7.4): 1.0186776
• Log P: 1.3992381
• Molar Refractivity: 78.0364 cm^3
• Polarizability: 30.801912 Å^3
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-98 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (HPLC)
• Grade: technical
• Shipped in: dry ice
• Empirical Formula (Hill Notation): C13H26N4O4

DETAILS

Sigma Aldrich - 84190

Other Notes
Guanidinylation reagent1
Packaging
1 g in poly tube
5 g in poly bottle