6-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 251352
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2c(NCCC2)cc1
• Canonical SMILES: O=S(=O)(c1ccc2c(c1)CCCN2)N1CCCC1
• InChI: InChI=1S/C13H18N2O2S/c16-18(17,15-8-1-2-9-15)12-5-6-13-11(10-12)4-3-7-14-13/h5-6,10,14H,1-4,7-9H2
• InChIKey: CVGAVEBLFIEIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 6-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroquinoline
• Synonyms: 6-(pyrrolidin-1-ylsulfonyl)-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD07687256
• PubChem SID: 164307262
• PubChem CID: 7064100

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3878247
• LogD (pH = 7.4): 1.3896383
• Log P: 1.3896614
• Molar Refractivity: 73.6547 cm^3
• Polarizability: 28.104305 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 2.554

Product Information

• Purity: 95%