2-{5-[4-(prop-2-en-1-yloxy)phenyl]-2H-1,2,3,4-tetrazol-2-yl}acetic acid

• ChemBase ID: 312157
• Molecular Formular: C12H12N4O3
• Molecular Mass: 260.24868
• Monoisotopic Mass: 260.09094026
• SMILES: n1n(nnc1c1ccc(cc1)OCC=C)CC(=O)O
• Canonical SMILES: C=CCOc1ccc(cc1)c1nnn(n1)CC(=O)O
• InChI: InChI=1S/C12H12N4O3/c1-2-7-19-10-5-3-9(4-6-10)12-13-15-16(14-12)8-11(17)18/h2-6H,1,7-8H2,(H,17,18)
• InChIKey: ZQBJZFTXEOEXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[4-(prop-2-en-1-yloxy)phenyl]-2H-1,2,3,4-tetrazol-2-yl}acetic acid
• IUPAC Traditional name: {5-[4-(prop-2-en-1-yloxy)phenyl]-1,2,3,4-tetrazol-2-yl}acetic acid
• Synonyms: {5-[4-(allyloxy)phenyl]-2H-tetrazol-2-yl}acetic acid

Database IDs

• CAS Number: 899009-67-7
• MDL Number: MFCD07600992

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.062601954
• LogD (pH = 7.4): -1.2245567
• Log P: 2.2496636
• Molar Refractivity: 90.3467 cm^3
• Polarizability: 25.853708 Å^3
• Polar Surface Area: 90.13 Å^2