1-(pyridin-2-ylmethyl)piperidin-4-one; {7,7-dimethylbicyclo[2.2.1]heptan-1-yl}methanesulfonic acid

• ChemBase ID: 53660
• Molecular Formular: C21H32N2O4S
• Molecular Mass: 408.55478
• Monoisotopic Mass: 408.20827851
• SMILES: S(=O)(=O)(CC12C(C(CC1)CC2)(C)C)O.N1(Cc2ncccc2)CCC(=O)CC1
• Canonical SMILES: OS(=O)(=O)CC12CCC(C2(C)C)CC1.O=C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C11H14N2O.C10H18O3S/c14-11-4-7-13(8-5-11)9-10-3-1-2-6-12-10;1-9(2)8-3-5-10(9,6-4-8)7-14(11,12)13/h1-3,6H,4-5,7-9H2;8H,3-7H2,1-2H3,(H,11,12,13)
• InChIKey: AFPKQNJFBMMINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)piperidin-4-one; {7,7-dimethylbicyclo[2.2.1]heptan-1-yl}methanesulfonic acid
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)piperidin-4-one; {7,7-dimethylbicyclo[2.2.1]heptan-1-yl}methanesulfonic acid
• Synonyms: 1-(Pyridin-2-ylmethyl)piperidin-4-one; {7,7-dimeth ylbicyclo[2.2.1]heptan-1-yl}methanesulfonic acid; 1-(pyridin-2-ylmethyl)piperidin-4-one; {7,7-dimethylbicyclo[2.2.1]heptan-1-yl}methanesulfonic acid

Database IDs

• MDL Number: MFCD17676352
• PubChem SID: 162058423
• PubChem CID: 51000232

CALCULATED PROPERTIES

• Acid pKa: -0.580885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7264229
• LogD (pH = 7.4): -0.7265072
• Log P: 1.6498905
• Molar Refractivity: 53.9675 cm^3
• Polarizability: 22.344213 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 160 °C; 159-160°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%