6-methyl-4-(methylsulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid hydrochloride

• ChemBase ID: 237071
• Molecular Formular: C7H9ClN2O3S
• Molecular Mass: 236.67596
• Monoisotopic Mass: 236.00224084
• SMILES: n1c(c(c([nH]c1=O)C)C(=O)O)SC.Cl
• Canonical SMILES: CSc1nc(=O)[nH]c(c1C(=O)O)C.Cl
• InChI: InChI=1S/C7H8N2O3S.ClH/c1-3-4(6(10)11)5(13-2)9-7(12)8-3;/h1-2H3,(H,10,11)(H,8,9,12);1H
• InChIKey: WDJLDFNNGJYMJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-(methylsulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-methyl-6-(methylsulfanyl)-2-oxo-3H-pyrimidine-5-carboxylic acid hydrochloride
• Synonyms: 6-methyl-4-(methylsulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22369883
• PubChem SID: 164292981
• PubChem CID: 71755853

CALCULATED PROPERTIES

• Acid pKa: 3.1708453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1028705
• LogD (pH = 7.4): -3.2727015
• Log P: 0.20204917
• Molar Refractivity: 48.9624 cm^3
• Polarizability: 18.315794 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): -1.209

Product Information

• Purity: 95%