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

• ChemBase ID: 118721
• Molecular Formular: C8H5IN4O2
• Molecular Mass: 316.05537
• Monoisotopic Mass: 315.94572342
• SMILES: c1(c(n2nnnc2)ccc(c1)I)C(=O)O
• Canonical SMILES: Ic1ccc(c(c1)C(=O)O)n1cnnn1
• InChI: InChI=1S/C8H5IN4O2/c9-5-1-2-7(6(3-5)8(14)15)13-4-10-11-12-13/h1-4H,(H,14,15)
• InChIKey: SPRAXFHDMAPZNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06337020
• PubChem SID: 162102779
• PubChem CID: 2120275

CALCULATED PROPERTIES

• Acid pKa: 3.1446266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7319483
• LogD (pH = 7.4): -1.8574903
• Log P: 1.5971975
• Molar Refractivity: 63.6116 cm^3
• Polarizability: 23.40978 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Partition Coefficient: 1.215
• Hydrophobicity(logP): 2.37

Product Information

• Purity: 95%