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

• ChemBase ID: 118696
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: c1(=O)n(c(cc(n1)C)C)CCCC(=O)O
• Canonical SMILES: Cc1cc(C)nc(=O)n1CCCC(=O)O
• InChI: InChI=1S/C10H14N2O3/c1-7-6-8(2)12(10(15)11-7)5-3-4-9(13)14/h6H,3-5H2,1-2H3,(H,13,14)
• InChIKey: ATBKGKHNCSKZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)butanoic acid
• IUPAC Traditional name: 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)butanoic acid
• Synonyms: 4-(4,6-Dimethyl-2-oxopyrimidin-1(2H)-yl)butanoic acid hydrochloride; 4-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)butanoic acid

Database IDs

• MDL Number: MFCD08541877
• PubChem SID: 162102972
• PubChem CID: 6498495

CALCULATED PROPERTIES

• Acid pKa: 4.4074535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0856498
• LogD (pH = 7.4): -2.8431818
• Log P: 0.039074685
• Molar Refractivity: 55.8101 cm^3
• Polarizability: 20.691603 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.0030

Product Information

• Purity: 95+%
• Salt Data: HCl