1-(3-methylbutyl)-1H-1,3-benzodiazole-2-sulfonic acid

• ChemBase ID: 61373
• Molecular Formular: C12H16N2O3S
• Molecular Mass: 268.33204
• Monoisotopic Mass: 268.08816338
• SMILES: c1(S(=O)(=O)O)n(c2c(n1)cccc2)CCC(C)C
• Canonical SMILES: CC(CCn1c2ccccc2nc1S(=O)(=O)O)C
• InChI: InChI=1S/C12H16N2O3S/c1-9(2)7-8-14-11-6-4-3-5-10(11)13-12(14)18(15,16)17/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)
• InChIKey: GMFUJBCDPRSFMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-1H-1,3-benzodiazole-2-sulfonic acid
• IUPAC Traditional name: 1-(3-methylbutyl)-1,3-benzodiazole-2-sulfonic acid
• Synonyms: 1-(3-Methylbutyl)-1H-benzimidazole-2-sulfonic acid

Database IDs

• MDL Number: MFCD03670848
• PubChem SID: 162027114
• PubChem CID: 3839029

CALCULATED PROPERTIES

• Acid pKa: -4.654988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5821563
• LogD (pH = 7.4): 0.58284724
• Log P: 0.35516384
• Molar Refractivity: 68.3832 cm^3
• Polarizability: 28.373018 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.697
• Hydrophobicity(logP): 0.78

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%