ethyl 3-[bis(2H3)methylamino]-2-(4-hydroxyphenyl)propanoate

• ChemBase ID: 165539
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: c1cc(ccc1C(C(=O)OCC)CN(C)C)O
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)O)CN(C)C
• InChI: InChI=1S/C13H19NO3/c1-4-17-13(16)12(9-14(2)3)10-5-7-11(15)8-6-10/h5-8,12,15H,4,9H2,1-3H3
• InChIKey: CETBJSBSTMXHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[bis(^2H₃)methylamino]-2-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: ethyl 3-[bis(^2H₃)methylamino]-2-(4-hydroxyphenyl)propanoate
• Synonyms: α-[[(Dimethyl-d6)amino]methyl]-4-hydroxybenzeneacteic Acid Ethyl Ester; Ethyl 3-[(Dimethyl-d6)amino]-2-(4-hydroxyphenyl)propionate; Decyclohexanol-ethoxycarbonyl-O-desmethyl Venlafaxine-d6

Database IDs

• PubChem SID: 162259672
• PubChem CID: 71315255

CALCULATED PROPERTIES

• Acid pKa: 9.551795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2134498
• LogD (pH = 7.4): 0.50072235
• Log P: 1.4996789
• Molar Refractivity: 66.9402 cm^3
• Polarizability: 26.11016 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D226952

A labelled impurity of O-Desmethylvenlafaxine (D296500).