5-(2-aminoethyl)-2-(benzyloxy)phenol

• ChemBase ID: 161527
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1(c(ccc(c1)CCN)OCc1ccccc1)O
• Canonical SMILES: NCCc1ccc(c(c1)O)OCc1ccccc1
• InChI: InChI=1S/C15H17NO2/c16-9-8-12-6-7-15(14(17)10-12)18-11-13-4-2-1-3-5-13/h1-7,10,17H,8-9,11,16H2
• InChIKey: VEOXVIUXSFRYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminoethyl)-2-(benzyloxy)phenol
• IUPAC Traditional name: 5-(2-aminoethyl)-2-(benzyloxy)phenol
• Synonyms: 5-(2-Aminoethyl)-2-(benzyloxy)phenol; 5-(2-Aminoethyl)-2-(phenylmethoxy)phenol; 4-O-Benzyl Dopamine

Database IDs

• CAS Number: 94026-91-2
• PubChem SID: 162255662
• PubChem CID: 561086

CALCULATED PROPERTIES

• Acid pKa: 10.223257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3572378
• LogD (pH = 7.4): 0.37127647
• Log P: 2.162959
• Molar Refractivity: 72.3431 cm^3
• Polarizability: 28.18587 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Brown Solid
• Melting Point: 98-111°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B276385

Protected Dopamine derivative.