2-[5-(4-aminophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 14636
• Molecular Formular: C14H18N6O
• Molecular Mass: 286.33232
• Monoisotopic Mass: 286.15420923
• SMILES: c1(c2ccc(cc2)N)nn(nn1)CC(=O)N1CCCCC1
• Canonical SMILES: Nc1ccc(cc1)c1nnn(n1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C14H18N6O/c15-12-6-4-11(5-7-12)14-16-18-20(17-14)10-13(21)19-8-2-1-3-9-19/h4-7H,1-3,8-10,15H2
• InChIKey: QJCDQGSZXLWSJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-aminophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[5-(4-aminophenyl)-1,2,3,4-tetrazol-2-yl]-1-(piperidin-1-yl)ethanone
• Synonyms: 2-[5-(4-Amino-phenyl)-tetrazol-2-yl]-1-piperidin-1-yl-ethanone

Database IDs

• CAS Number: 436092-93-2
• MDL Number: MFCD04035210
• PubChem SID: 160977943
• PubChem CID: 1132849

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.4057945
• LogD (pH = 7.4): 1.4062376
• Log P: 1.4062432
• Molar Refractivity: 103.1788 cm^3
• Polarizability: 30.175463 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false