2-[(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 11528
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: n1c([nH]c(cc1=O)C)SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1nc(=O)cc([nH]1)C)C
• InChI: InChI=1S/C8H10N2O3S/c1-4-3-6(11)10-8(9-4)14-5(2)7(12)13/h3,5H,1-2H3,(H,12,13)(H,9,10,11)
• InChIKey: XKHMCYLUZMJEIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[(4-methyl-6-oxo-3H-pyrimidin-2-yl)sulfanyl]propanoic acid
• Synonyms: 2-(6-Methyl-4-oxo-1,4-dihydro-pyrimidin-2-ylsulfanyl)-propionic acid

Database IDs

• CAS Number: 347341-65-5
• MDL Number: MFCD02904747
• PubChem SID: 160974835
• PubChem CID: 2772612

CALCULATED PROPERTIES

• Acid pKa: 3.870449
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1731721
• LogD (pH = 7.4): -2.7798471
• Log P: 0.46131974
• Molar Refractivity: 53.6142 cm^3
• Polarizability: 20.137173 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false