methyl({[2-(thiomorpholin-4-yl)pyridin-4-yl]methyl})amine

• ChemBase ID: 75926
• Molecular Formular: C11H17N3S
• Molecular Mass: 223.33778
• Monoisotopic Mass: 223.11431856
• SMILES: n1ccc(cc1N1CCSCC1)CNC
• Canonical SMILES: CNCc1ccnc(c1)N1CCSCC1
• InChI: InChI=1S/C11H17N3S/c1-12-9-10-2-3-13-11(8-10)14-4-6-15-7-5-14/h2-3,8,12H,4-7,9H2,1H3
• InChIKey: KEXCZGSQJYTNRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(thiomorpholin-4-yl)pyridin-4-yl]methyl})amine
• IUPAC Traditional name: methyl({[2-(thiomorpholin-4-yl)pyridin-4-yl]methyl})amine
• Synonyms: N-methyl-(2-thiomorpholinopyrid-4-yl)methylamine; N-Methyl-(2-thiomorpholinopyridin-4-yl)methylamine; 4-[(Methylamino)methyl]-2-(thiomorpholin-4-yl)pyridine 97%

Database IDs

• CAS Number: 906352-66-7
• MDL Number: MFCD09702364
• PubChem SID: 162040844
• PubChem CID: 24229511

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7927982
• LogD (pH = 7.4): -0.59030056
• Log P: 1.3775824
• Molar Refractivity: 67.2513 cm^3
• Polarizability: 25.476315 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-150°C/0.3mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%