[2-(thiomorpholin-4-yl)pyridin-4-yl]methanamine

• ChemBase ID: 101322
• Molecular Formular: C10H15N3S
• Molecular Mass: 209.3112
• Monoisotopic Mass: 209.0986685
• SMILES: c1(N2CCSCC2)nccc(c1)CN
• Canonical SMILES: NCc1ccnc(c1)N1CCSCC1
• InChI: InChI=1S/C10H15N3S/c11-8-9-1-2-12-10(7-9)13-3-5-14-6-4-13/h1-2,7H,3-6,8,11H2
• InChIKey: FFHDQWVSXSKWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(thiomorpholin-4-yl)pyridin-4-yl]methanamine
• IUPAC Traditional name: [2-(thiomorpholin-4-yl)pyridin-4-yl]methanamine
• Synonyms: (2-thiomorpholinopyrid-4-yl)methylamine

Database IDs

• CAS Number: 886851-35-0
• MDL Number: MFCD09025861
• PubChem SID: 162087064
• PubChem CID: 18525849

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0647347
• LogD (pH = 7.4): -1.0043981
• Log P: 0.94500196
• Molar Refractivity: 62.4767 cm^3
• Polarizability: 23.63264 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%