2-(thiomorpholin-4-yl)pyridine-4-carbaldehyde

• ChemBase ID: 75976
• Molecular Formular: C10H12N2OS
• Molecular Mass: 208.28008
• Monoisotopic Mass: 208.06703401
• SMILES: n1c(cc(cc1)C=O)N1CCSCC1
• Canonical SMILES: O=Cc1ccnc(c1)N1CCSCC1
• InChI: InChI=1S/C10H12N2OS/c13-8-9-1-2-11-10(7-9)12-3-5-14-6-4-12/h1-2,7-8H,3-6H2
• InChIKey: XESFZSHCANCGBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiomorpholin-4-yl)pyridine-4-carbaldehyde
• IUPAC Traditional name: 2-(thiomorpholin-4-yl)pyridine-4-carbaldehyde
• Synonyms: 2-thiomorpholinoisonicotinaldehyde; 2-(Thiomorpholin-4-yl)pyridine-4-carboxaldehyde; 2-(Thiomorpholin-4-yl)isonicotinaldehyde 97%

Database IDs

• CAS Number: 898289-24-2
• MDL Number: MFCD09702361
• PubChem SID: 162040894
• PubChem CID: 24229507

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4934664
• LogD (pH = 7.4): 1.531231
• Log P: 1.5317359
• Molar Refractivity: 60.5873 cm^3
• Polarizability: 22.165615 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74.5-77°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%