2-(3-benzyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl)acetic acid

• ChemBase ID: 250139
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: n1(c(=O)n(ccc1=O)Cc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)ccn(c1=O)Cc1ccccc1
• InChI: InChI=1S/C13H12N2O4/c16-11-6-7-14(8-10-4-2-1-3-5-10)13(19)15(11)9-12(17)18/h1-7H,8-9H2,(H,17,18)
• InChIKey: PQBLANAHRBTMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl)acetic acid
• IUPAC Traditional name: (3-benzyl-2,6-dioxopyrimidin-1-yl)acetic acid
• Synonyms: (3-benzyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)acetic acid

Database IDs

• MDL Number: MFCD07339365
• PubChem SID: 164306049
• PubChem CID: 7130699

CALCULATED PROPERTIES

• Acid pKa: 3.6997416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0045389
• LogD (pH = 7.4): -2.51106
• Log P: 0.7945176
• Molar Refractivity: 66.4599 cm^3
• Polarizability: 25.24836 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.193

Product Information

• Purity: 95%