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

• ChemBase ID: 114154
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: n1(c(=O)cc(nc1)CCC)CC(=O)O
• Canonical SMILES: CCCc1ncn(c(=O)c1)CC(=O)O
• InChI: InChI=1S/C9H12N2O3/c1-2-3-7-4-8(12)11(6-10-7)5-9(13)14/h4,6H,2-3,5H2,1H3,(H,13,14)
• InChIKey: LBEQLNOUFPVMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-oxo-4-propyl-1,6-dihydropyrimidin-1-yl)acetic acid
• IUPAC Traditional name: (6-oxo-4-propylpyrimidin-1-yl)acetic acid
• Synonyms: (6-oxo-4-propylpyrimidin-1(6{H})-yl)acetic acid

Database IDs

• MDL Number: MFCD16652658
• PubChem SID: 162099162
• PubChem CID: 33676033

CALCULATED PROPERTIES

• Acid pKa: 3.887404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.305603
• LogD (pH = 7.4): -2.9074275
• Log P: 0.3130405
• Molar Refractivity: 50.7846 cm^3
• Polarizability: 18.866688 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.011

Product Information

• Purity: 95+%