4-(3-butyl-2,3-dihydro-1H-imidazol-1-yl)butane-1-sulfonic acid

• ChemBase ID: 89025
• Molecular Formular: C11H22N2O3S
• Molecular Mass: 262.36898
• Monoisotopic Mass: 262.13511357
• SMILES: N1(CN(C=C1)CCCCS(=O)(=O)O)CCCC
• Canonical SMILES: CCCCN1C=CN(C1)CCCCS(=O)(=O)O
• InChI: InChI=1S/C11H22N2O3S/c1-2-3-6-12-8-9-13(11-12)7-4-5-10-17(14,15)16/h8-9H,2-7,10-11H2,1H3,(H,14,15,16)
• InChIKey: HMUNIRFNXACTFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-butyl-2,3-dihydro-1H-imidazol-1-yl)butane-1-sulfonic acid
• IUPAC Traditional name: 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonic acid
• Synonyms: 1-(But-1-yl)-2,3-dihydro-3-(4-sulphobut-1-yl)-1H-imidazole; 4-[3-(But-1-yl)-2,3-dihydro-1H-imidazol-1-yl]butanesulphonic acid 95%

Database IDs

• CAS Number: 439937-61-8
• MDL Number: MFCD07783023
• PubChem SID: 162075911
• PubChem CID: 44119428

CALCULATED PROPERTIES

• Acid pKa: -0.6696246
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.99607915
• LogD (pH = 7.4): -1.2290177
• Log P: -0.33669922
• Molar Refractivity: 68.2952 cm^3
• Polarizability: 26.951792 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Argon