1-methanesulfonylpiperidin-3-amine; trifluoroacetic acid

• ChemBase ID: 174256
• Molecular Formular: C8H15F3N2O4S
• Molecular Mass: 292.2759096
• Monoisotopic Mass: 292.07046263
• SMILES: C1(CCCN(C1)S(=O)(=O)C)N.C(F)(F)(F)C(=O)O
• Canonical SMILES: OC(=O)C(F)(F)F.NC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C6H14N2O2S.C2HF3O2/c1-11(9,10)8-4-2-3-6(7)5-8;3-2(4,5)1(6)7/h6H,2-5,7H2,1H3;(H,6,7)
• InChIKey: ZFIKCKANJFHZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylpiperidin-3-amine; trifluoroacetic acid
• IUPAC Traditional name: 1-methanesulfonylpiperidin-3-amine; trifluoroacetic acid
• Synonyms: 1-(Methylsulfonyl)-3-piperidinamine 2,2,2-Trifluoroacetate; 1-(Methylsulfonyl)piperidin-3-amine Trifluoroacetate; 1-(Methylsulfonyl)-3-piperidinamine Trifluoroacetate

Database IDs

• CAS Number: 1262309-99-8
• PubChem SID: 164230166
• PubChem CID: 71750558

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.39548
• LogD (pH = 7.4): -3.3725832
• Log P: -1.4193166
• Molar Refractivity: 43.0213 cm^3
• Polarizability: 17.934917 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M326605

A pyridine derivative used in the the preparation of pharmaceutical compounds such as inhibitors of kinases for treating cancer.