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

• ChemBase ID: 250150
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: c1(nn[nH]n1)c1cc(C(=O)OC(C)C)ccc1
• Canonical SMILES: CC(OC(=O)c1cccc(c1)c1n[nH]nn1)C
• InChI: InChI=1S/C11H12N4O2/c1-7(2)17-11(16)9-5-3-4-8(6-9)10-12-14-15-13-10/h3-7H,1-2H3,(H,12,13,14,15)
• InChIKey: LYCQNVMHUDDPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339526
• PubChem SID: 164306060
• PubChem CID: 7130725

CALCULATED PROPERTIES

• Acid pKa: 7.4292593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7634263
• LogD (pH = 7.4): 2.4929867
• Log P: 2.768364
• Molar Refractivity: 74.6129 cm^3
• Polarizability: 23.780798 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.452

Product Information

• Purity: 95%