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

• ChemBase ID: 59979
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1(nnnc1)c1cc(C(=O)OCC)ccc1
• Canonical SMILES: CCOC(=O)c1cccc(c1)n1cnnn1
• InChI: InChI=1S/C10H10N4O2/c1-2-16-10(15)8-4-3-5-9(6-8)14-7-11-12-13-14/h3-7H,2H2,1H3
• InChIKey: SKMABBOBKQYXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1H-1,2,3,4-tetrazol-1-yl)benzoate
• IUPAC Traditional name: ethyl 3-(1,2,3,4-tetrazol-1-yl)benzoate
• Synonyms: Ethyl 3-(1H-tetrazol-1-yl)benzoate

Database IDs

• MDL Number: MFCD11108893
• PubChem SID: 162064742
• PubChem CID: 18464674

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.370955
• LogD (pH = 7.4): 1.3709551
• Log P: 1.3709551
• Molar Refractivity: 59.7668 cm^3
• Polarizability: 21.946447 Å^3
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false