sodium 5-(propanoyloxy)-1H-1,2,3,4-tetrazol-1-ide

• ChemBase ID: 295885
• Molecular Formular: C4H5N4NaO2
• Molecular Mass: 164.09787
• Monoisotopic Mass: 164.0310197
• SMILES: CCC(=O)Oc1[n-]nnn1.[Na+]
• Canonical SMILES: CCC(=O)Oc1[n-]nnn1.[Na+]
• InChI: InChI=1S/C4H5N4O2.Na/c1-2-3(9)10-4-5-7-8-6-4;/h2H2,1H3;/q-1;+1
• InChIKey: WLKAZJWWBUEPIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-(propanoyloxy)-1H-1,2,3,4-tetrazol-1-ide
• IUPAC Traditional name: sodium 5-(propanoyloxy)-1H-1,2,3,4-tetrazol-1-ide
• Synonyms: 1H-Tetrazole-5-carboxylic acid ethyl ester sodium salt; 1H-四唑-5-羧酸乙酯钠盐

Database IDs

• CAS Number: 96107-94-7
• MDL Number: MFCD02683105
• PubChem SID: 180681416
• PubChem CID: 73995069

CALCULATED PROPERTIES

• Acid pKa: 1.4204918
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3892208
• LogD (pH = 7.4): -1.390643
• Log P: 0.22108246
• Molar Refractivity: 34.1619 cm^3
• Polarizability: 11.625712 Å^3
• Polar Surface Area: 77.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 240°C dec.

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: UN1325
• Hazard Class: 4.1
• Packing Group: III
• Risk Statements: 11
• Safety Statements: 7-33-60
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H228
• GHS Precautionary statements: P210-P241-P280-P240-P370+P378A

Product Information

• Purity: 97%