[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carboxylic acid

• ChemBase ID: 57245
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: n12c(C(=O)O)cccc2nnn1
• Canonical SMILES: OC(=O)c1cccc2n1nnn2
• InChI: InChI=1S/C6H4N4O2/c11-6(12)4-2-1-3-5-7-8-9-10(4)5/h1-3H,(H,11,12)
• InChIKey: SWQRDIZBVKQGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,3,4]tetrazolo[1,5-a]pyridine-5-carboxylic acid
• IUPAC Traditional name: [1,2,3,4]tetrazolo[1,5-a]pyridine-5-carboxylic acid
• Synonyms: Tetrazolo[1,5-a]pyridine-5-carboxylic acid

Database IDs

• CAS Number: 7477-12-5
• MDL Number: MFCD12198087
• PubChem SID: 162062008
• PubChem CID: 346462

CALCULATED PROPERTIES

• Acid pKa: 3.3695502
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7361541
• LogD (pH = 7.4): -3.0298984
• Log P: 0.38051662
• Molar Refractivity: 51.2845 cm^3
• Polarizability: 14.037981 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false