2-[1-hydroxy(3,3,4,4,5,5-2H6)cyclohexyl]-2-(4-methoxyphenyl)acetonitrile

• ChemBase ID: 165104
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: c1cc(ccc1C(C1(CCCCC1)O)C#N)OC
• Canonical SMILES: COc1ccc(cc1)C(C1(O)CCCCC1)C#N
• InChI: InChI=1S/C15H19NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-10H2,1H3
• InChIKey: ASYJSBPNAIDUHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-hydroxy(3,3,4,4,5,5-^2H₆)cyclohexyl]-2-(4-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-[1-hydroxy(3,3,4,4,5,5-^2H₆)cyclohexyl]-2-(4-methoxyphenyl)acetonitrile
• Synonyms: α-(1-Hydroxycyclohexyl-3,3,4,4,5,5-d6)-4-methoxy-benzeneacetonitrile; 1-(2-Cyano-1-(4-methoxyphenyl)ethyl)cyclohexanol-d6

Database IDs

• CAS Number: 1020719-31-6
• PubChem SID: 162259237
• PubChem CID: 45038742

CALCULATED PROPERTIES

• Acid pKa: 13.064977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.496526
• LogD (pH = 7.4): 2.496525
• Log P: 2.496526
• Molar Refractivity: 70.0611 cm^3
• Polarizability: 27.304512 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Ethyl Acetate
• Apperance: White Powder
• Melting Point: 115-118°C

DETAILS

Toronto Research Chemicals - C981892

A deuterated intermediate in the synthesis of the metabolite of Venlafaxine, a selective serotonin noradrenaline reuptake inhibitor. Used as an antidepressant.