1-methanesulfonyl-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

• ChemBase ID: 18255
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S(=O)(=O)(N1c2c(cc(C(=O)O)cc2)CCC1)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)C
• InChI: InChI=1S/C11H13NO4S/c1-17(15,16)12-6-2-3-8-7-9(11(13)14)4-5-10(8)12/h4-5,7H,2-3,6H2,1H3,(H,13,14)
• InChIKey: NIVCCCWZONRAOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
• IUPAC Traditional name: 1-methanesulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
• Synonyms: 1-(methylsulfonyl)-1,2,3,4-tetrahydroquinoline-6-carboxylic acid; 1-Methanesulfonyl-1,2,3,4-tetrahydro-quinoline-6-carboxylic acid

Database IDs

• MDL Number: MFCD06655754
• PubChem SID: 160981562
• PubChem CID: 4962329

CALCULATED PROPERTIES

• Acid pKa: 4.453122
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3706836
• LogD (pH = 7.4): -2.1343927
• Log P: 0.71210116
• Molar Refractivity: 62.8047 cm^3
• Polarizability: 24.671759 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.619

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%