1-{[1,2,3,4]tetrazolo[1,5-a]pyrazin-5-yl}piperidine-4-carboxylic acid

• ChemBase ID: 241475
• Molecular Formular: C10H12N6O2
• Molecular Mass: 248.24128
• Monoisotopic Mass: 248.10217365
• SMILES: n12c(N3CCC(C(=O)O)CC3)cncc1nnn2
• Canonical SMILES: OC(=O)C1CCN(CC1)c1cncc2n1nnn2
• InChI: InChI=1S/C10H12N6O2/c17-10(18)7-1-3-15(4-2-7)9-6-11-5-8-12-13-14-16(8)9/h5-7H,1-4H2,(H,17,18)
• InChIKey: UMFSGUNQCHMTMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1,2,3,4]tetrazolo[1,5-a]pyrazin-5-yl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{[1,2,3,4]tetrazolo[1,5-a]pyrazin-5-yl}piperidine-4-carboxylic acid
• Synonyms: 1-{[1,2,3,4]tetrazolo[1,5-a]pyrazin-5-yl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD16531085
• PubChem SID: 164297385
• PubChem CID: 61804963

CALCULATED PROPERTIES

• Acid pKa: 3.6914802
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9513348
• LogD (pH = 7.4): -3.4531813
• Log P: -0.14429432
• Molar Refractivity: 74.0577 cm^3
• Polarizability: 22.784817 Å^3
• Polar Surface Area: 96.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.711

Product Information

• Purity: 95%