tert-butyl N-(carbamimidoylmethyl)carbamate

• ChemBase ID: 802393
• Molecular Formular: C7H15N3O2
• Molecular Mass: 173.2129
• Monoisotopic Mass: 173.11642674
• SMILES: N(C(=O)OC(C)(C)C)CC(=N)N
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=N)N
• InChI: InChI=1S/C7H15N3O2/c1-7(2,3)12-6(11)10-4-5(8)9/h4H2,1-3H3,(H3,8,9)(H,10,11)
• InChIKey: SWBZVFFQFKRUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(carbamimidoylmethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(carbamimidoylmethyl)carbamate
• Synonyms: CARBAMIC ACID, (2-AMINO-2-IMINOETHYL)-, 1,1-DIMETHYLETHYL ESTER

Database IDs

• CAS Number: 251294-65-2

CALCULATED PROPERTIES

• Acid pKa: 14.1549635
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.8077445
• LogD (pH = 7.4): -2.7918136
• Log P: -0.3924926
• Molar Refractivity: 55.2927 cm^3
• Polarizability: 17.439129 Å^3
• Polar Surface Area: 88.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%