2-[5-(3,4-dimethoxyphenyl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid

• ChemBase ID: 250587
• Molecular Formular: C11H12N4O4
• Molecular Mass: 264.23738
• Monoisotopic Mass: 264.08585488
• SMILES: n1n(nnc1c1cc(c(cc1)OC)OC)CC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1nnn(n1)CC(=O)O
• InChI: InChI=1S/C11H12N4O4/c1-18-8-4-3-7(5-9(8)19-2)11-12-14-15(13-11)6-10(16)17/h3-5H,6H2,1-2H3,(H,16,17)
• InChIKey: XLEIQDYORCVELY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3,4-dimethoxyphenyl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid
• IUPAC Traditional name: [5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazol-2-yl]acetic acid
• Synonyms: [5-(3,4-dimethoxyphenyl)-2H-tetrazol-2-yl]acetic acid

Database IDs

• CAS Number: 91759-61-4
• MDL Number: MFCD02589541
• PubChem SID: 164306497
• PubChem CID: 865438

CALCULATED PROPERTIES

• Acid pKa: 3.0100067
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.135543
• LogD (pH = 7.4): -2.2042198
• Log P: 1.3227317
• Molar Refractivity: 87.6472 cm^3
• Polarizability: 25.001345 Å^3
• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.928

Product Information

• Purity: 95%