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

• ChemBase ID: 71668
• Molecular Formular: C11H14N2O3S
• Molecular Mass: 254.30546
• Monoisotopic Mass: 254.07251332
• SMILES: c1(S(=O)(=O)O)nc2c(n1CCCC)cccc2
• Canonical SMILES: CCCCn1c2ccccc2nc1S(=O)(=O)O
• InChI: InChI=1S/C11H14N2O3S/c1-2-3-8-13-10-7-5-4-6-9(10)12-11(13)17(14,15)16/h4-7H,2-3,8H2,1H3,(H,14,15,16)
• InChIKey: YIAKIQVCJSSRCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 300707-13-5
• MDL Number: MFCD00964522
• PubChem SID: 162037126
• PubChem CID: 2772786

CALCULATED PROPERTIES

• Acid pKa: -4.7290187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29513612
• LogD (pH = 7.4): 0.29582816
• Log P: 0.06772509
• Molar Refractivity: 63.8346 cm^3
• Polarizability: 26.53549 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.339
• Hydrophobicity(logP): 0.381

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 95+%