2-(morpholin-4-yl)-6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

• ChemBase ID: 258963
• Molecular Formular: C9H10N4O2S
• Molecular Mass: 238.2663
• Monoisotopic Mass: 238.05244658
• SMILES: n1c(sc2c1nc[nH]c2=O)N1CCOCC1
• Canonical SMILES: O=c1[nH]cnc2c1sc(n2)N1CCOCC1
• InChI: InChI=1S/C9H10N4O2S/c14-8-6-7(10-5-11-8)12-9(16-6)13-1-3-15-4-2-13/h5H,1-4H2,(H,10,11,14)
• InChIKey: YPPKOCJXHFAZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• IUPAC Traditional name: 2-(morpholin-4-yl)-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• Synonyms: 2-(morpholin-4-yl)-6H,7H-pyrimido[4,5-d][1,3]thiazol-7-one

Database IDs

• MDL Number: MFCD09041564
• PubChem SID: 164314873
• PubChem CID: 356725

CALCULATED PROPERTIES

• Acid pKa: 9.168681
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6841424
• LogD (pH = 7.4): 0.6777323
• Log P: 0.68422496
• Molar Refractivity: 61.1818 cm^3
• Polarizability: 21.428247 Å^3
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 397 - 399°C
• Hydrophobicity(logP): -0.667

Product Information

• Purity: 95%