1-{[1,2,3,4]tetrazolo[1,5-b]pyridazin-6-yl}piperidine-4-carboxylic acid

• ChemBase ID: 124968
• Molecular Formular: C10H12N6O2
• Molecular Mass: 248.24128
• Monoisotopic Mass: 248.10217365
• SMILES: n12nc(N3CCC(C(=O)O)CC3)ccc1nnn2
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc2n(n1)nnn2
• InChI: InChI=1S/C10H12N6O2/c17-10(18)7-3-5-15(6-4-7)9-2-1-8-11-13-14-16(8)12-9/h1-2,7H,3-6H2,(H,17,18)
• InChIKey: YBTWJKNOMOCPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1,2,3,4]tetrazolo[1,5-b]pyridazin-6-yl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{[1,2,3,4]tetrazolo[1,5-b]pyridazin-6-yl}piperidine-4-carboxylic acid
• Synonyms: 1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxylic acid; 1-tetrazolo[1,5-b]pyridazin-6-ylpiperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09802124
• PubChem SID: 162219321
• PubChem CID: 25609808

CALCULATED PROPERTIES

• Acid pKa: 3.6173146
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0758121
• LogD (pH = 7.4): -2.534076
• Log P: 0.8028445
• Molar Refractivity: 76.2034 cm^3
• Polarizability: 22.7779 Å^3
• Polar Surface Area: 96.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -1.068

Product Information

• Purity: 95%