4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoic acid

• ChemBase ID: 17176
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C10H10N4O2/c1-7-11-12-13-14(7)6-8-2-4-9(5-3-8)10(15)16/h2-5H,6H2,1H3,(H,15,16)
• InChIKey: RILICUBDGHCYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoic acid
• Synonyms: 4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoic acid; 4-(5-Methyl-tetrazol-1-ylmethyl)-benzoic acid

Database IDs

• CAS Number: 842972-18-3
• MDL Number: MFCD07186414
• PubChem SID: 160980483
• PubChem CID: 3159647

CALCULATED PROPERTIES

• Acid pKa: 4.109785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.54658866
• LogD (pH = 7.4): -2.2349386
• Log P: 0.85783243
• Molar Refractivity: 69.8441 cm^3
• Polarizability: 20.906315 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false