2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid

• ChemBase ID: 16523
• Molecular Formular: C8H6N4O3
• Molecular Mass: 206.15824
• Monoisotopic Mass: 206.04399007
• SMILES: n1(nnnc1)c1cc(C(=O)O)c(cc1)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)n1cnnn1
• InChI: InChI=1S/C8H6N4O3/c13-7-2-1-5(3-6(7)8(14)15)12-4-9-10-11-12/h1-4,13H,(H,14,15)
• InChIKey: GMGDTZSHJQPPKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-(1,2,3,4-tetrazol-1-yl)benzoic acid
• Synonyms: 2-hydroxy-5-(1H-tetrazol-1-yl)benzoic acid; 2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid; 2-Hydroxy-5-tetrazol-1-yl-benzoic acid

Database IDs

• CAS Number: 339310-80-4
• MDL Number: MFCD00826248
• PubChem SID: 160979830
• PubChem CID: 3136529

CALCULATED PROPERTIES

• Acid pKa: 2.610345
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7859455
• LogD (pH = 7.4): -2.4915652
• Log P: 1.0146878
• Molar Refractivity: 52.23 cm^3
• Polarizability: 18.709898 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.283
• Hydrophobicity(logP): 1.871

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%