benzyl N-(carbamimidoylmethyl)carbamate hydrochloride

• ChemBase ID: 161296
• Molecular Formular: C10H14ClN3O2
• Molecular Mass: 243.69006
• Monoisotopic Mass: 243.07745438
• SMILES: c1cccc(c1)COC(=O)NCC(=N)N.Cl
• Canonical SMILES: O=C(NCC(=N)N)OCc1ccccc1.Cl
• InChI: InChI=1S/C10H13N3O2.ClH/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);1H
• InChIKey: VTAFRBUDWDYKSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(carbamimidoylmethyl)carbamate hydrochloride
• IUPAC Traditional name: benzyl N-(carbamimidoylmethyl)carbamate hydrochloride
• Synonyms: Benzyl [Amidinomethyl]carbamate Hydrochloride; N-(2-Amino-2-iminoethyl)carbamic Acid Phenylmethyl Ester Hydrochloride; N-Benzoylcarbonylaminoacetamidine Hydrochloride; (2-AMINO-2-IMINOETHYL)CARBAMIC ACID BENZYL ESTER HYDROCHLORIDE

Database IDs

• CAS Number: 50850-19-6
• PubChem SID: 162255431
• PubChem CID: 18943499

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

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Pale Yellow Solid
• Melting Point: 75-77°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

Product Information

• Purity: 98%

REFERENCES

• Kitagawa, H., et al.: Bioorg. Med. Chem. Lett., 17, 4982 (2007)