ethyl 1H-1,2,3,4-tetrazole-5-carboxylate

• ChemBase ID: 282650
• Molecular Formular: C4H6N4O2
• Molecular Mass: 142.11604
• Monoisotopic Mass: 142.04907545
• SMILES: c1(nnn[nH]1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnn[nH]1
• InChI: InChI=1S/C4H6N4O2/c1-2-10-4(9)3-5-7-8-6-3/h2H2,1H3,(H,5,6,7,8)
• InChIKey: JBEHAOGLPHSQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-1,2,3,4-tetrazole-5-carboxylate
• IUPAC Traditional name: ethyl 1H-1,2,3,4-tetrazole-5-carboxylate
• Synonyms: ethyl 1H-1,2,3,4-tetrazole-5-carboxylate

Database IDs

• MDL Number: MFCD00243017
• PubChem SID: 180668181
• PubChem CID: 7020281

CALCULATED PROPERTIES

• Acid pKa: 1.4083185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8434775
• LogD (pH = 7.4): -1.8448606
• Log P: -0.23313455
• Molar Refractivity: 34.5697 cm^3
• Polarizability: 11.885669 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.605

Product Information

• Purity: 95%