4-{2-[benzyl(2H3)methylamino]-1-hydroxyethyl}benzene-1,2-diol

• ChemBase ID: 161439
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c1c(c(cc(c1)C(O)CN(Cc1ccccc1)C)O)O
• Canonical SMILES: CN(CC(c1ccc(c(c1)O)O)O)Cc1ccccc1
• InChI: InChI=1S/C16H19NO3/c1-17(10-12-5-3-2-4-6-12)11-16(20)13-7-8-14(18)15(19)9-13/h2-9,16,18-20H,10-11H2,1H3
• InChIKey: YENHZTNWVCNPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[benzyl(^2H₃)methylamino]-1-hydroxyethyl}benzene-1,2-diol
• IUPAC Traditional name: 4-{2-[benzyl(^2H₃)methylamino]-1-hydroxyethyl}benzene-1,2-diol
• Synonyms: 4-[1-Hydroxy-2-[methyl(phenylmethyl)amino]ethyl]-1,2-benzenediol-d3; N-Benzyl Epinephrine-d3; rac Adrenaline Impurity D-d3; N-Benzyl Epinephrine-d3

Database IDs

• CAS Number: 1095714-91-2
• PubChem SID: 162255574
• PubChem CID: 71313783

CALCULATED PROPERTIES

• Acid pKa: 9.374966
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7167009
• LogD (pH = 7.4): 0.9338953
• Log P: 1.966029
• Molar Refractivity: 79.1376 cm^3
• Polarizability: 30.635723 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B276402

Labelled analogue of N-Benzyl Epinephrine, an impurity of Epinephrine (E588580).