2-(morpholin-4-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 228974
• Molecular Formular: C14H14N2O2S
• Molecular Mass: 274.33816
• Monoisotopic Mass: 274.0775987
• SMILES: c1(nc(c(s1)C=O)c1ccccc1)N1CCOCC1
• Canonical SMILES: O=Cc1sc(nc1c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C14H14N2O2S/c17-10-12-13(11-4-2-1-3-5-11)15-14(19-12)16-6-8-18-9-7-16/h1-5,10H,6-9H2
• InChIKey: OFUUYKAZFQDERO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(morpholin-4-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-Morpholin-4-yl-4-phenyl-thiazole-5-carbaldehyde

Database IDs

• CAS Number: 129880-85-9
• MDL Number: MFCD02710803
• PubChem SID: 164284884
• PubChem CID: 2326533

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0838432
• LogD (pH = 7.4): 3.0838494
• Log P: 3.0838494
• Molar Refractivity: 75.3751 cm^3
• Polarizability: 29.422712 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.888

Product Information

• Purity: 95%