[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxylic acid

• ChemBase ID: 57244
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: c12n(nnn1)ccc(c2)C(=O)O
• Canonical SMILES: OC(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C6H4N4O2/c11-6(12)4-1-2-10-5(3-4)7-8-9-10/h1-3H,(H,11,12)
• InChIKey: AMGKNMPSLZJKLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxylic acid
• IUPAC Traditional name: [1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxylic acid
• Synonyms: Tetrazolo[1,5-a]pyridine-7-carboxylic acid; Tetrazolo[1,5-a]pyridine-7-carboxylic acid

Database IDs

• CAS Number: 120613-46-9
• MDL Number: MFCD11983388
• PubChem SID: 162062007
• PubChem CID: 37134651

CALCULATED PROPERTIES

• Acid pKa: 3.4817672
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5486864
• LogD (pH = 7.4): -2.9202368
• Log P: 0.4605155
• Molar Refractivity: 51.407 cm^3
• Polarizability: 14.034485 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

Product Information

• Empirical Formula (Hill Notation): C6H4N4O2

DETAILS

Sigma Aldrich - CBR00314

Other Notes
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Legal Information
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