1-methyl-1,2,3,4-tetrahydroquinoline-7-sulfonyl chloride

• ChemBase ID: 236104
• Molecular Formular: C10H12ClNO2S
• Molecular Mass: 245.72578
• Monoisotopic Mass: 245.02772731
• SMILES: S(=O)(=O)(c1cc2N(CCCc2cc1)C)Cl
• Canonical SMILES: CN1CCCc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H12ClNO2S/c1-12-6-2-3-8-4-5-9(7-10(8)12)15(11,13)14/h4-5,7H,2-3,6H2,1H3
• InChIKey: VBEBKFFJOSOWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,2,3,4-tetrahydroquinoline-7-sulfonyl chloride
• IUPAC Traditional name: 1-methyl-3,4-dihydro-2H-quinoline-7-sulfonyl chloride
• Synonyms: 1-methyl-1,2,3,4-tetrahydroquinoline-7-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200123
• PubChem SID: 164292014
• PubChem CID: 53414197

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.511885
• LogD (pH = 7.4): 2.5120478
• Log P: 2.51205
• Molar Refractivity: 62.5914 cm^3
• Polarizability: 24.090078 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.999

Product Information

• Purity: 95%