4-(4-chlorophenyl)-1-(1H-imidazol-1-yl)(1,1,2,3,3-2H5)butan-2-ol

• ChemBase ID: 164552
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: c1(ccc(cc1)CCC(Cn1ccnc1)O)Cl
• Canonical SMILES: OC(Cn1cncc1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C13H15ClN2O/c14-12-4-1-11(2-5-12)3-6-13(17)9-16-8-7-15-10-16/h1-2,4-5,7-8,10,13,17H,3,6,9H2
• InChIKey: YAHZVMVZBIMHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-(1H-imidazol-1-yl)(1,1,2,3,3-^2H₅)butan-2-ol
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-(imidazol-1-yl)(1,1,2,3,3-^2H₅)butan-2-ol
• Synonyms: 4-(4-Chloro-phenyl)-1-imidazol-1-yl-(butan-d5)-2-ol; 1-[4-(4-Chlorophenyl)-2-hydroxy-n-butyl]imidazole-d5; 4-(4-Chlorophenyl)-1-imidazol-1-yl-(butan-d5)-2-ol

Database IDs

• CAS Number: 1185063-39-1
• PubChem SID: 162258687
• PubChem CID: 45038660

CALCULATED PROPERTIES

• Acid pKa: 14.780735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9793255
• LogD (pH = 7.4): 2.4437928
• Log P: 2.5098646
• Molar Refractivity: 68.6454 cm^3
• Polarizability: 26.5076 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid