1-(4-methanesulfonyl-2-nitrophenyl)-3-methylpiperidine hydrochloride

• ChemBase ID: 22109
• Molecular Formular: C13H19ClN2O4S
• Molecular Mass: 334.81896
• Monoisotopic Mass: 334.07540578
• SMILES: Cl.c1c(cc(c(c1)N1CC(CCC1)C)[N+](=O)[O-])S(=O)(=O)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C.Cl
• InChI: InChI=1S/C13H18N2O4S.ClH/c1-10-4-3-7-14(9-10)12-6-5-11(20(2,18)19)8-13(12)15(16)17;/h5-6,8,10H,3-4,7,9H2,1-2H3;1H
• InChIKey: MTYSFTJVPFUFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonyl-2-nitrophenyl)-3-methylpiperidine hydrochloride
• IUPAC Traditional name: 1-(4-methanesulfonyl-2-nitrophenyl)-3-methylpiperidine hydrochloride
• Synonyms: 1-(4-Methanesulphonyl-2-nitrophenyl)-3-methylpiperidine hydrochloride; 1-[2-Nitro-4-(methylsulfonyl)phenyl]-3-methylpiperidine hydrochloride

Database IDs

• MDL Number: MFCD09038301
• PubChem SID: 160985416
• PubChem CID: 44119696

CALCULATED PROPERTIES

• Acid pKa: 19.724855
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0769207
• LogD (pH = 7.4): 2.0769215
• Log P: 2.0769215
• Molar Refractivity: 78.4285 cm^3
• Polarizability: 29.689974 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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