6-[4-(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)butoxy]-1,2-dihydroquinolin-2-one

• ChemBase ID: 165624
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1cc(cc2c1[nH]c(=O)cc2)OCCCCc1nnnn1C1CCCCC1
• Canonical SMILES: O=c1ccc2c([nH]1)ccc(c2)OCCCCc1nnnn1C1CCCCC1
• InChI: InChI=1S/C20H25N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h9-12,14,16H,1-8,13H2,(H,21,26)
• InChIKey: GHALECSGOJQOHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)butoxy]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-[4-(1-cyclohexyl-1,2,3,4-tetrazol-5-yl)butoxy]-1H-quinolin-2-one
• Synonyms: 6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy]-2(1H)-quinolinone; OPC 13015; 3,4-Dehydro Cilostazol

Database IDs

• CAS Number: 73963-62-9
• PubChem SID: 162259757
• PubChem CID: 10021885

CALCULATED PROPERTIES

• Acid pKa: 14.516326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3860893
• LogD (pH = 7.4): 3.3860896
• Log P: 3.3860896
• Molar Refractivity: 118.2282 cm^3
• Polarizability: 39.02392 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Beige Solid
• Melting Point: 179-180°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D229500

A metabolite of Cilostazol.