6-(2-hydroxyethyl)-5-methyl-2H,3H,7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

• ChemBase ID: 58918
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: c1(c(n2c(nc1=O)SCC2)C)CCO
• Canonical SMILES: OCCc1c(=O)nc2n(c1C)CCS2
• InChI: InChI=1S/C9H12N2O2S/c1-6-7(2-4-12)8(13)10-9-11(6)3-5-14-9/h12H,2-5H2,1H3
• InChIKey: LMLYCIGWWHJIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxyethyl)-5-methyl-2H,3H,7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• IUPAC Traditional name: 6-(2-hydroxyethyl)-5-methyl-2H,3H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• Synonyms: 6-(2-Hydroxyethyl)-5-methyl-2,3-dihydro-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one; 6-(2-hydroxyethyl)-5-methyl-2H-thiazolo[3,2-a]pyrimidin-7(3H)-one

Database IDs

• MDL Number: MFCD00044737
• PubChem SID: 162063681
• PubChem CID: 736100

CALCULATED PROPERTIES

• Acid pKa: 15.907325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.039887693
• LogD (pH = 7.4): -0.03988769
• Log P: -0.039887685
• Molar Refractivity: 57.3038 cm^3
• Polarizability: 21.291122 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false