7-(chloromethyl)-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 250237
• Molecular Formular: C8H8ClN3OS
• Molecular Mass: 229.68662
• Monoisotopic Mass: 229.00766057
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CCl
• Canonical SMILES: CCc1nn2c(s1)nc(cc2=O)CCl
• InChI: InChI=1S/C8H8ClN3OS/c1-2-6-11-12-7(13)3-5(4-9)10-8(12)14-6/h3H,2,4H2,1H3
• InChIKey: LSOANKRIPGZQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(chloromethyl)-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 7-(chloromethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 7-(chloromethyl)-2-ethyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

Database IDs

• CAS Number: 869634-07-1
• MDL Number: MFCD07343829
• PubChem SID: 164306147
• PubChem CID: 7130836

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.982226
• LogD (pH = 7.4): 1.982226
• Log P: 1.982226
• Molar Refractivity: 57.5836 cm^3
• Polarizability: 21.445326 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 0.043

Product Information

• Purity: 95%