2-bromo-7-methyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 253457
• Molecular Formular: C6H4BrN3OS
• Molecular Mass: 246.08446
• Monoisotopic Mass: 244.92584476
• SMILES: n12c(sc(n1)Br)nc(cc2=O)C
• Canonical SMILES: Cc1cc(=O)n2c(n1)sc(n2)Br
• InChI: InChI=1S/C6H4BrN3OS/c1-3-2-4(11)10-6(8-3)12-5(7)9-10/h2H,1H3
• InChIKey: AIPJVKHLEHRDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-7-methyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 2-bromo-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 2-bromo-7-methyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

Database IDs

• MDL Number: MFCD09040520
• PubChem SID: 164309367
• PubChem CID: 15651949

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1307878
• LogD (pH = 7.4): 2.1307878
• Log P: 2.1307878
• Molar Refractivity: 51.6739 cm^3
• Polarizability: 18.847666 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): -0.181

Product Information

• Purity: 95%