(2R)-2-(2,4-dichlorophenyl)-1-(1H-imidazol-1-yl)octan-2-ol

• ChemBase ID: 2345
• Molecular Formular: C17H22Cl2N2O
• Molecular Mass: 341.27538
• Monoisotopic Mass: 340.11091869
• SMILES: [C@@](O)(c1ccc(cc1Cl)Cl)(CCCCCC)Cn1ccnc1
• Canonical SMILES: CCCCCC[C@@](c1ccc(cc1Cl)Cl)(Cn1cncc1)O
• InChI: InChI=1S/C17H22Cl2N2O/c1-2-3-4-5-8-17(22,12-21-10-9-20-13-21)15-7-6-14(18)11-16(15)19/h6-7,9-11,13,22H,2-5,8,12H2,1H3/t17-/m0/s1
• InChIKey: WJBNLGBHMWNHRZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2,4-dichlorophenyl)-1-(1H-imidazol-1-yl)octan-2-ol
• IUPAC Traditional name: (2R)-2-(2,4-dichlorophenyl)-1-(imidazol-1-yl)octan-2-ol
• Synonyms: 1-(N-Imidazolyl)-2-Hydroxy-2-(2,3-Dichlorophenyl)Octane

Database IDs

• PubChem SID: 160965796; 46509063
• PubChem CID: 5289140

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.42397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4321127
• LogD (pH = 7.4): 4.896629
• Log P: 4.9620533
• Molar Refractivity: 91.6604 cm^3
• Polarizability: 35.74895 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.99
• LOG S: -4.86
• Solubility (Water): 4.72e-03 g/l

DETAILS

DrugBank - DB02617

Drug information: experimental