2-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-1-yl)acetic acid

• ChemBase ID: 115242
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: n1(c(=O)c(c(nc1)C)C)CC(=O)O
• Canonical SMILES: Cc1c(C)ncn(c1=O)CC(=O)O
• InChI: InChI=1S/C8H10N2O3/c1-5-6(2)9-4-10(8(5)13)3-7(11)12/h4H,3H2,1-2H3,(H,11,12)
• InChIKey: BKIDIHQOJPDMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-1-yl)acetic acid
• IUPAC Traditional name: (4,5-dimethyl-6-oxopyrimidin-1-yl)acetic acid
• Synonyms: (4,5-dimethyl-6-oxopyrimidin-1(6H)-yl)acetic acid

Database IDs

• MDL Number: MFCD12402758
• PubChem SID: 162099895
• PubChem CID: 51975111

CALCULATED PROPERTIES

• Acid pKa: 3.787289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9735756
• LogD (pH = 7.4): -3.5269501
• Log P: -0.2585001
• Molar Refractivity: 46.0167 cm^3
• Polarizability: 17.045462 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.649

Product Information

• Purity: 95%