2-[(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 115100
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: [nH]1c(nc(cc1=O)CC)SCC(=O)O
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)SCC(=O)O
• InChI: InChI=1S/C8H10N2O3S/c1-2-5-3-6(11)10-8(9-5)14-4-7(12)13/h3H,2,4H2,1H3,(H,12,13)(H,9,10,11)
• InChIKey: FZZDPYMTZJBNNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
• Synonyms: [(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD07753664
• PubChem SID: 162101142
• PubChem CID: 23008383

CALCULATED PROPERTIES

• Acid pKa: 3.918288
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8320077
• LogD (pH = 7.4): -2.4480643
• Log P: 0.7560812
• Molar Refractivity: 53.8443 cm^3
• Polarizability: 20.136293 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.496

Product Information

• Purity: 95+%