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

• ChemBase ID: 14498
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: c1(c2ccc(cc2)C)nn(nn1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C10H10N4O2/c1-7-2-4-8(5-3-7)10-11-13-14(12-10)6-9(15)16/h2-5H,6H2,1H3,(H,15,16)
• InChIKey: QBJSWVLDHWIJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81595-00-8
• MDL Number: MFCD01313023
• PubChem SID: 160977805
• PubChem CID: 701825

CALCULATED PROPERTIES

• Acid pKa: 3.6092725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3270041
• LogD (pH = 7.4): -1.1637896
• Log P: 2.214707
• Molar Refractivity: 79.762 cm^3
• Polarizability: 21.652834 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.769

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%