ethyl 2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetate

• ChemBase ID: 41609
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: n1n(nnc1c1ccccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C11H12N4O2/c1-2-17-10(16)8-15-13-11(12-14-15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: BHAJMSNEZPPNKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-phenyl-1,2,3,4-tetrazol-2-yl)acetate
• Synonyms: Ethyl 2-(5-phenyl-2H-1,2,3,4-tetraazol-2-yl)-acetate; ethyl 2-(5-phenyl-2H-1,2,3,4-tetraazol-2-yl)acetate

Database IDs

• CAS Number: 21054-65-9
• MDL Number: MFCD00268800
• PubChem SID: 162046372
• PubChem CID: 583011

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1480505
• LogD (pH = 7.4): 2.1480505
• Log P: 2.1480505
• Molar Refractivity: 84.2385 cm^3
• Polarizability: 23.807579 Å^3
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%