ethyl 4-(1H-1,2,3,4-tetrazol-5-ylmethoxy)benzoate

• ChemBase ID: 117747
• Molecular Formular: C11H12N4O3
• Molecular Mass: 248.23798
• Monoisotopic Mass: 248.09094026
• SMILES: n1nc([nH]n1)COc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)OCc1nnn[nH]1
• InChI: InChI=1S/C11H12N4O3/c1-2-17-11(16)8-3-5-9(6-4-8)18-7-10-12-14-15-13-10/h3-6H,2,7H2,1H3,(H,12,13,14,15)
• InChIKey: JRLVNFQIQAEJLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(1H-1,2,3,4-tetrazol-5-ylmethoxy)benzoate
• IUPAC Traditional name: ethyl 4-(1H-1,2,3,4-tetrazol-5-ylmethoxy)benzoate
• Synonyms: ethyl 4-(1H-tetrazol-5-ylmethoxy)benzoate

Database IDs

• MDL Number: MFCD03443331
• PubChem SID: 162102688
• PubChem CID: 857627

CALCULATED PROPERTIES

• Acid pKa: 3.8352675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11640973
• LogD (pH = 7.4): -0.37776044
• Log P: 1.2292888
• Molar Refractivity: 65.4953 cm^3
• Polarizability: 23.849491 Å^3
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.338

Product Information

• Purity: 95+%