1-ethyl-1H-1,3-benzodiazole-2-sulfonic acid

• ChemBase ID: 61375
• Molecular Formular: C9H10N2O3S
• Molecular Mass: 226.2523
• Monoisotopic Mass: 226.04121319
• SMILES: c1(S(=O)(=O)O)nc2c(n1CC)cccc2
• Canonical SMILES: CCn1c2ccccc2nc1S(=O)(=O)O
• InChI: InChI=1S/C9H10N2O3S/c1-2-11-8-6-4-3-5-7(8)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,12,13,14)
• InChIKey: CPFYRNMZRZTXRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-1,3-benzodiazole-2-sulfonic acid
• IUPAC Traditional name: 1-ethyl-1,3-benzodiazole-2-sulfonic acid
• Synonyms: 1-Ethyl-1H-benzimidazole-2-sulfonic acid; 1-Ethyl-1H-benzoimidazole-2-sulfonic acid

Database IDs

• CAS Number: 90331-19-4
• MDL Number: MFCD00458807
• PubChem SID: 162027116
• PubChem CID: 2772526

CALCULATED PROPERTIES

• Acid pKa: -4.905371
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6719598
• LogD (pH = 7.4): -0.671263
• Log P: -0.9001282
• Molar Refractivity: 54.7096 cm^3
• Polarizability: 22.864313 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.283
• Hydrophobicity(logP): -0.677

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%