4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]phenol hydrochloride

• ChemBase ID: 167230
• Molecular Formular: C14H22ClNO2
• Molecular Mass: 271.78298
• Monoisotopic Mass: 271.13390663
• SMILES: c1cc(ccc1C(C1(CCCCC1)O)CN)O.Cl
• Canonical SMILES: NCC(C1(O)CCCCC1)c1ccc(cc1)O.Cl
• InChI: InChI=1S/C14H21NO2.ClH/c15-10-13(11-4-6-12(16)7-5-11)14(17)8-2-1-3-9-14;/h4-7,13,16-17H,1-3,8-10,15H2;1H
• InChIKey: CJNMZHKSKAPHPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]phenol hydrochloride
• IUPAC Traditional name: 4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]phenol hydrochloride
• Synonyms: 4-[2-Amino-1-(1-hydroxycyclohexyl)ethyl]phenol Hydrochloride; D,L-N,N-Didesmethyl-O-desmethyl Venlafaxine Hydrochloride

Database IDs

• CAS Number: 135308-76-8
• PubChem SID: 162261363
• PubChem CID: 45038987

CALCULATED PROPERTIES

• Acid pKa: 10.176448
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2034439
• LogD (pH = 7.4): -0.20980999
• Log P: 1.4135567
• Molar Refractivity: 68.4726 cm^3
• Polarizability: 27.001547 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Off-White to Tan Solid
• Melting Point: 204-208°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D440970

A metabolite of Venlafaxine.