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

• ChemBase ID: 61377
• Molecular Formular: C8H8N2O3S
• Molecular Mass: 212.22572
• Monoisotopic Mass: 212.02556313
• SMILES: c1(S(=O)(=O)O)nc2c(n1C)cccc2
• Canonical SMILES: Cn1c2ccccc2nc1S(=O)(=O)O
• InChI: InChI=1S/C8H8N2O3S/c1-10-7-5-3-2-4-6(7)9-8(10)14(11,12)13/h2-5H,1H3,(H,11,12,13)
• InChIKey: IPGCDDVLUYNFOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5533-38-0
• MDL Number: MFCD00142670
• PubChem SID: 162027118
• PubChem CID: 2724788

CALCULATED PROPERTIES

• Acid pKa: -5.0072393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0288088
• LogD (pH = 7.4): -1.0280714
• Log P: -1.2573309
• Molar Refractivity: 49.961 cm^3
• Polarizability: 21.031338 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 329 - 331°C
• Partition Coefficient: 0.942
• Hydrophobicity(logP): -1.206

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%