1-(5-bromo-4-methanesulfonyl-2-methylphenyl)piperidine-3-carboxylic acid

• ChemBase ID: 22580
• Molecular Formular: C14H18BrNO4S
• Molecular Mass: 376.26602
• Monoisotopic Mass: 375.01399106
• SMILES: N1(CCCC(C1)C(=O)O)c1c(cc(c(c1)Br)S(=O)(=O)C)C
• Canonical SMILES: OC(=O)C1CCCN(C1)c1cc(Br)c(cc1C)S(=O)(=O)C
• InChI: InChI=1S/C14H18BrNO4S/c1-9-6-13(21(2,19)20)11(15)7-12(9)16-5-3-4-10(8-16)14(17)18/h6-7,10H,3-5,8H2,1-2H3,(H,17,18)
• InChIKey: QDVUIDMVPCVVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-4-methanesulfonyl-2-methylphenyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-bromo-4-methanesulfonyl-2-methylphenyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(5-Bromo-2-methyl-4-methylsulfonyl)phenyl]-piperidine-3-carboxylic acid; 1-[5-Bromo-2-methyl-4-(methylsulphonyl)phenyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09264561
• PubChem SID: 160985887
• PubChem CID: 44118820

CALCULATED PROPERTIES

• Acid pKa: 3.0708127
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.031200761
• LogD (pH = 7.4): -1.0333506
• Log P: 2.4327903
• Molar Refractivity: 85.3821 cm^3
• Polarizability: 32.99583 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 oC; 113-115°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false