1,2,3,4-tetrahydroquinoline-6-sulfonamide

• ChemBase ID: 252298
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: S(=O)(=O)(c1cc2c(NCCC2)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)CCCN2
• InChI: InChI=1S/C9H12N2O2S/c10-14(12,13)8-3-4-9-7(6-8)2-1-5-11-9/h3-4,6,11H,1-2,5H2,(H2,10,12,13)
• InChIKey: QHENAAWCTFTYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinoline-6-sulfonamide
• IUPAC Traditional name: 1,2,3,4-tetrahydroquinoline-6-sulfonamide
• Synonyms: 1,2,3,4-tetrahydroquinoline-6-sulfonamide

Database IDs

• CAS Number: 30059-39-3
• MDL Number: MFCD08444269
• PubChem SID: 164308208
• PubChem CID: 16227153

CALCULATED PROPERTIES

• Acid pKa: 10.994289
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5345192
• LogD (pH = 7.4): 0.5363888
• Log P: 0.5365119
• Molar Refractivity: 56.3203 cm^3
• Polarizability: 21.48415 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 0.726

Product Information

• Purity: 95%