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

• ChemBase ID: 91926
• Molecular Formular: C5H8N4O2
• Molecular Mass: 156.14262
• Monoisotopic Mass: 156.06472552
• SMILES: n1nnc([nH]1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1nnn[nH]1
• InChI: InChI=1S/C5H8N4O2/c1-2-11-5(10)3-4-6-8-9-7-4/h2-3H2,1H3,(H,6,7,8,9)
• InChIKey: NAOHMNNTUFFTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1H-1,2,3,4-tetrazol-5-yl)acetate; ethyl 2-(2H-1,2,3,4-tetrazol-5-yl)acetate
• IUPAC Traditional name: ethyl 2-(1H-1,2,3,4-tetrazol-5-yl)acetate; ethyl 2-(2H-1,2,3,4-tetrazol-5-yl)acetate
• Synonyms: Ethyl(tetrazol-5-yl)acetate 97%; Ethyl 1H-tetrazole-5-acetate; ethyl 2H-tetrazol-5-ylacetate; 1H-四唑-5-乙酸乙酯

Database IDs

• CAS Number: 13616-37-0
• MDL Number: MFCD00274213
• PubChem SID: 162078624; 24867311
• PubChem CID: 543616

CALCULATED PROPERTIES

• Acid pKa: 5.326173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0013286269
• LogD (pH = 7.4): -1.0632789
• Log P: 0.37740305
• Molar Refractivity: 38.4953 cm^3
• Polarizability: 13.682872 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 127°C; 123-127 °C(lit.); 124-126°C
• Hydrophobicity(logP): -0.246

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C5H8N4O2

DETAILS

Sigma Aldrich - 436917

Packaging
10 g in glass bottle