4-[2-(benzyloxy)-2-oxoethyl]phenyl 4-carbamimidamidobenzoate hydrochloride

• ChemBase ID: 169457
• Molecular Formular: C23H22ClN3O4
• Molecular Mass: 439.89148
• Monoisotopic Mass: 439.12988388
• SMILES: c1(ccc(cc1)C(=O)Oc1ccc(cc1)CC(=O)OCc1ccccc1)NC(=N)N.Cl
• Canonical SMILES: NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C23H21N3O4.ClH/c24-23(25)26-19-10-8-18(9-11-19)22(28)30-20-12-6-16(7-13-20)14-21(27)29-15-17-4-2-1-3-5-17;/h1-13H,14-15H2,(H4,24,25,26);1H
• InChIKey: WFWBXMJJACCAJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(benzyloxy)-2-oxoethyl]phenyl 4-carbamimidamidobenzoate hydrochloride
• IUPAC Traditional name: 4-[2-(benzyloxy)-2-oxoethyl]phenyl 4-carbamimidamidobenzoate hydrochloride
• Synonyms: 4-[[4-[(Aminoiminomethyl)amino]benzoyl]oxy]benzeneacetic Acid Benzyl Ester Hydrochloride; 4-[[4-[(Aminoiminomethyl)amino]benzoyl]oxy]benzeneacetic Acid Phenylmethyl Ester Hydrochloride; FOY 251 Benzyl Ester Hydrochloride

Database IDs

• CAS Number: 71079-12-4
• PubChem SID: 162263589
• PubChem CID: 23341020

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7939216
• LogD (pH = 7.4): 2.9710727
• Log P: 4.11679
• Molar Refractivity: 124.684 cm^3
• Polarizability: 43.193947 Å^3
• Polar Surface Area: 114.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - F754510

Protected Camostat metabolite.