3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide

• ChemBase ID: 257210
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S(=O)(=O)(c1c2NCC(Cc2ccc1)C)N
• Canonical SMILES: CC1CNc2c(C1)cccc2S(=O)(=O)N
• InChI: InChI=1S/C10H14N2O2S/c1-7-5-8-3-2-4-9(15(11,13)14)10(8)12-6-7/h2-4,7,12H,5-6H2,1H3,(H2,11,13,14)
• InChIKey: UVJPSTJAUUZEKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
• IUPAC Traditional name: 3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
• Synonyms: 3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide

Database IDs

• MDL Number: MFCD11099620
• PubChem SID: 164313120
• PubChem CID: 42959251

CALCULATED PROPERTIES

• Acid pKa: 10.562453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.90138966
• LogD (pH = 7.4): 0.90121895
• Log P: 0.9014847
• Molar Refractivity: 60.7919 cm^3
• Polarizability: 23.31998 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.245

Product Information

• Purity: 95%