benzyl N-{2-[4-(benzyloxy)-3-hydroxyphenyl]ethyl}carbamate

• ChemBase ID: 161757
• Molecular Formular: C23H23NO4
• Molecular Mass: 377.43302
• Monoisotopic Mass: 377.16270822
• SMILES: c1(c(ccc(c1)CCNC(=O)OCc1ccccc1)OCc1ccccc1)O
• Canonical SMILES: O=C(OCc1ccccc1)NCCc1ccc(c(c1)O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO4/c25-21-15-18(11-12-22(21)27-16-19-7-3-1-4-8-19)13-14-24-23(26)28-17-20-9-5-2-6-10-20/h1-12,15,25H,13-14,16-17H2,(H,24,26)
• InChIKey: GSEDVGWVNCVJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-{2-[4-(benzyloxy)-3-hydroxyphenyl]ethyl}carbamate
• IUPAC Traditional name: benzyl N-{2-[4-(benzyloxy)-3-hydroxyphenyl]ethyl}carbamate
• Synonyms: 5-(2-(N-Benzyloxycarbonyl)aminoethyl)-2-(O-benzyl)hydroxyphenyl; N-Carbobenzyloxy-4-benzyldopamine; [2-[3-Hydroxy-4-(phenylmethoxy)phenyl]ethyl]carbamic Acid Phenylmethyl Ester; N-Benzyloxycarbonyl-4-O-benzyl Dopamine

Database IDs

• CAS Number: 87745-55-9
• PubChem SID: 162255892
• PubChem CID: 15259651

CALCULATED PROPERTIES

• Acid pKa: 9.866702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.813504
• LogD (pH = 7.4): 4.8120522
• Log P: 4.813523
• Molar Refractivity: 108.0231 cm^3
• Polarizability: 41.89695 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetae
• Apperance: White Solid
• Melting Point: 126-128°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B286145

Protected Dopamine derivative.