benzyl N-(carbamimidoylmethyl)carbamate

• ChemBase ID: 801306
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: N(C(=O)OCc1ccccc1)CC(=N)N
• Canonical SMILES: O=C(NCC(=N)N)OCc1ccccc1
• InChI: InChI=1S/C10H13N3O2/c11-9(12)6-13-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,11,12)(H,13,14)
• InChIKey: BNVPWJZNPNLYJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(carbamimidoylmethyl)carbamate
• IUPAC Traditional name: benzyl N-(carbamimidoylmethyl)carbamate
• Synonyms: BENZYL 2-AMINO-2-IMINOETHYLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 13.945525
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1372309
• LogD (pH = 7.4): -2.121287
• Log P: 0.27802086
• Molar Refractivity: 66.0997 cm^3
• Polarizability: 21.469294 Å^3
• Polar Surface Area: 88.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%