5-(4-ethoxyphenyl)-2H-1,2,3,4-tetrazole

• ChemBase ID: 255090
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: c1(nn[nH]n1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1nn[nH]n1
• InChI: InChI=1S/C9H10N4O/c1-2-14-8-5-3-7(4-6-8)9-10-12-13-11-9/h3-6H,2H2,1H3,(H,10,11,12,13)
• InChIKey: UGEDNALQDLACLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethoxyphenyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(4-ethoxyphenyl)-2H-1,2,3,4-tetrazole
• Synonyms: 5-(4-ethoxyphenyl)-2H-tetrazole

Database IDs

• MDL Number: MFCD02739910
• PubChem SID: 164311000
• PubChem CID: 647263

CALCULATED PROPERTIES

• Acid pKa: 7.5230813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.102333
• LogD (pH = 7.4): 1.8715836
• Log P: 2.106316
• Molar Refractivity: 64.632 cm^3
• Polarizability: 20.017572 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.093

Product Information

• Purity: 95%