methyl 3-(2H-1,2,3,4-tetrazol-5-yl)benzoate

• ChemBase ID: 283035
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: c1(nn[nH]n1)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)c1nn[nH]n1
• InChI: InChI=1S/C9H8N4O2/c1-15-9(14)7-4-2-3-6(5-7)8-10-12-13-11-8/h2-5H,1H3,(H,10,11,12,13)
• InChIKey: XHDHEDITROOBDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20134211
• PubChem SID: 180668566
• PubChem CID: 10536170

CALCULATED PROPERTIES

• Acid pKa: 7.429304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0031483
• LogD (pH = 7.4): 1.7327286
• Log P: 2.0080855
• Molar Refractivity: 65.4455 cm^3
• Polarizability: 20.114779 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.614

Product Information

• Purity: 95%