4-methylbenzene-1-sulfonic acid; [1-(pyridin-2-yl)cyclohexyl]methanamine

• ChemBase ID: 61504
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: S(=O)(=O)(c1ccc(cc1)C)O.C1(c2ncccc2)(CN)CCCCC1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.NCC1(CCCCC1)c1ccccn1
• InChI: InChI=1S/C12H18N2.C7H8O3S/c13-10-12(7-3-1-4-8-12)11-6-2-5-9-14-11;1-6-2-4-7(5-3-6)11(8,9)10/h2,5-6,9H,1,3-4,7-8,10,13H2;2-5H,1H3,(H,8,9,10)
• InChIKey: BMCAWYPTXBFSOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid; [1-(pyridin-2-yl)cyclohexyl]methanamine
• IUPAC Traditional name: [1-(pyridin-2-yl)cyclohexyl]methanamine; p-toluenesulfonic acid
• Synonyms: (1-(Pyridin-2-yl)cyclohexyl)methanamine tosylate salt

Database IDs

• MDL Number: MFCD11226765
• PubChem SID: 162027245
• PubChem CID: 45598111

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.80055195
• LogD (pH = 7.4): 0.29507536
• Log P: 2.168807
• Molar Refractivity: 57.628 cm^3
• Polarizability: 23.064766 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false