ethyl 2-[3-(1H-1,2,3,4-tetrazol-1-yl)pyridin-2-yl]acetate

• ChemBase ID: 815701
• Molecular Formular: C10H11N5O2
• Molecular Mass: 233.22664
• Monoisotopic Mass: 233.09127462
• SMILES: O(C(=O)Cc1ncccc1n1nnnc1)CC
• Canonical SMILES: CCOC(=O)Cc1ncccc1n1cnnn1
• InChI: InChI=1S/C10H11N5O2/c1-2-17-10(16)6-8-9(4-3-5-11-8)15-7-12-13-14-15/h3-5,7H,2,6H2,1H3
• InChIKey: WLVOLZRBMBXFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(1H-1,2,3,4-tetrazol-1-yl)pyridin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[3-(1,2,3,4-tetrazol-1-yl)pyridin-2-yl]acetate
• Synonyms: ethyl 2-(3-(1H-tetrazol-1-yl)pyridin-2-yl)acetate

Database IDs

• CAS Number: 629655-32-9

CALCULATED PROPERTIES

• Acid pKa: 19.879814
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.30669162
• LogD (pH = 7.4): 0.3191372
• Log P: 0.31929836
• Molar Refractivity: 61.2893 cm^3
• Polarizability: 22.94493 Å^3
• Polar Surface Area: 82.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%