1-{[1,2,3,4]tetrazolo[1,5-a]pyridin-6-yl}ethan-1-one

• ChemBase ID: 43398
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: n12c(nnn1)ccc(c2)C(=O)C
• Canonical SMILES: CC(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C7H6N4O/c1-5(12)6-2-3-7-8-9-10-11(7)4-6/h2-4H,1H3
• InChIKey: DDBLPTNLEVQANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1,2,3,4]tetrazolo[1,5-a]pyridin-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{[1,2,3,4]tetrazolo[1,5-a]pyridin-6-yl}ethanone
• Synonyms: 1-[1,2,3,4]Tetraazolo[1,5-a]pyridin-6-yl-1-ethanone

Database IDs

• MDL Number: MFCD09607945
• PubChem SID: 162048161
• PubChem CID: 13090311

CALCULATED PROPERTIES

• Acid pKa: 15.502082
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.36058003
• LogD (pH = 7.4): 0.36058012
• Log P: 0.36058012
• Molar Refractivity: 54.5536 cm^3
• Polarizability: 15.328585 Å^3
• Polar Surface Area: 60.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 151 °C; 157-152°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%