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

• ChemBase ID: 61374
• Molecular Formular: C10H12N2O3S
• Molecular Mass: 240.27888
• Monoisotopic Mass: 240.05686325
• SMILES: c1(S(=O)(=O)O)nc2c(n1CCC)cccc2
• Canonical SMILES: CCCn1c2ccccc2nc1S(=O)(=O)O
• InChI: InChI=1S/C10H12N2O3S/c1-2-7-12-9-6-4-3-5-8(9)11-10(12)16(13,14)15/h3-6H,2,7H2,1H3,(H,13,14,15)
• InChIKey: FWKRDYUGOORJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H-1,3-benzodiazole-2-sulfonic acid
• IUPAC Traditional name: 1-propyl-1,3-benzodiazole-2-sulfonic acid
• Synonyms: 1-Propyl-1H-benzimidazole-2-sulfonic acid

Database IDs

• MDL Number: MFCD00964523
• PubChem SID: 162027115
• PubChem CID: 2909808

CALCULATED PROPERTIES

• Acid pKa: -4.8120303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14943351
• LogD (pH = 7.4): -0.14874052
• Log P: -0.37723666
• Molar Refractivity: 59.2336 cm^3
• Polarizability: 24.69917 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.897
• Hydrophobicity(logP): -0.148

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%