2-(5-{3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2-oxazol-5-yl}-2H-1,2,3,4-tetrazol-2-yl)acetic acid

• ChemBase ID: 312708
• Molecular Formular: C17H16BrFN6O4
• Molecular Mass: 467.2491432
• Monoisotopic Mass: 466.04004324
• SMILES: n1n(nnc1c1onc(c1)N1CCC(CC1)Oc1c(ccc(c1)F)Br)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnc(n1)c1onc(c1)N1CCC(CC1)Oc1cc(F)ccc1Br
• InChI: InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
• InChIKey: UJEAABFSXKCSGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2-oxazol-5-yl}-2H-1,2,3,4-tetrazol-2-yl)acetic acid
• IUPAC Traditional name: (5-{3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2-oxazol-5-yl}-1,2,3,4-tetrazol-2-yl)acetic acid
• Synonyms: MK-8245

Database IDs

• CAS Number: 1030612-90-8

CALCULATED PROPERTIES

• Acid pKa: 3.4729483
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.4134681
• LogD (pH = 7.4): 0.006783634
• Log P: 3.4331694
• Molar Refractivity: 126.6058 cm^3
• Polarizability: 38.636528 Å^3
• Polar Surface Area: 119.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Dehydrogenase

Product Information

• Salt Data: Free Base