2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 16127
• Molecular Formular: C7H5N3O3S
• Molecular Mass: 211.1979
• Monoisotopic Mass: 211.00516204
• SMILES: n12c(sc(n2)C)ncc(c1=O)C(=O)O
• Canonical SMILES: Cc1nn2c(s1)ncc(c2=O)C(=O)O
• InChI: InChI=1S/C7H5N3O3S/c1-3-9-10-5(11)4(6(12)13)2-8-7(10)14-3/h2H,1H3,(H,12,13)
• InChIKey: DZFVMLIXTJFCRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylic acid
• Synonyms: 2-Methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylic acid; 2-Methyl-5-oxo-5H-[1,3,4]thiadiazolo-[3,2-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD03011582
• PubChem SID: 160979434
• PubChem CID: 3151745

CALCULATED PROPERTIES

• Acid pKa: 3.301367
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8223791
• LogD (pH = 7.4): -3.0666323
• Log P: 0.3591786
• Molar Refractivity: 48.6172 cm^3
• Polarizability: 18.392492 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.277

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%