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

• ChemBase ID: 93015
• Molecular Formular: C4H5N4NaO2
• Molecular Mass: 164.09787
• Monoisotopic Mass: 164.0310197
• SMILES: n1(nnnc1C(=O)OCC)[Na]
• Canonical SMILES: CCOC(=O)c1nnnn1[Na]
• InChI: InChI=1S/C4H6N4O2.Na/c1-2-10-4(9)3-5-7-8-6-3;/h2H2,1H3,(H,5,6,7,8,9);/q;+1/p-1
• InChIKey: VQNJMUUEIMIRJX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-sodio-1H-1,2,3,4-tetrazole-5-carboxylate
• IUPAC Traditional name: ethyl 1-sodio-1,2,3,4-tetrazole-5-carboxylate
• Synonyms: 1H-Tetrazole-5-carboxylic acid ethyl ester sodium salt; Ethyl 1H-tetrazole-5-carboxylate sodium salt 99%

Database IDs

• CAS Number: 96107-94-7
• MDL Number: MFCD02683105
• PubChem SID: 162079713
• PubChem CID: 10888256

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0041
• LogD (pH = 7.4): -2.0041
• Log P: -2.0041
• Molar Refractivity: 44.089 cm^3
• Polarizability: 13.554437 Å^3
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229-231°C

Safety Information

• Storage Warning: Highly Flammable