3-[5-(4-methylphenyl)-1H-1,2,3,4-tetrazol-1-yl]propanoic acid

• ChemBase ID: 18938
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: c1(n(nnn1)CCC(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CCn1nnnc1c1ccc(cc1)C
• InChI: InChI=1S/C11H12N4O2/c1-8-2-4-9(5-3-8)11-12-13-14-15(11)7-6-10(16)17/h2-5H,6-7H2,1H3,(H,16,17)
• InChIKey: FBSJCALFFZDCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-methylphenyl)-1H-1,2,3,4-tetrazol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(4-methylphenyl)-1,2,3,4-tetrazol-1-yl]propanoic acid
• Synonyms: 3-(5-p-Tolyl-tetrazol-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD08445818
• PubChem SID: 160982245
• PubChem CID: 18525032

CALCULATED PROPERTIES

• Acid pKa: 4.0604935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15439996
• LogD (pH = 7.4): -1.5174538
• Log P: 1.6058993
• Molar Refractivity: 84.4614 cm^3
• Polarizability: 23.488962 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false