2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid

• ChemBase ID: 113395
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C7H8N2O4/c1-3-4(2-5(10)11)6(12)9-7(13)8-3/h2H2,1H3,(H,10,11)(H2,8,9,12,13)
• InChIKey: GFWWREGOTNQVGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid
• IUPAC Traditional name: (4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetic acid
• Synonyms: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid; (6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid

Database IDs

• CAS Number: 38580-22-2
• MDL Number: MFCD03006091; MFCD03795557
• PubChem SID: 162097901
• PubChem CID: 743202

CALCULATED PROPERTIES

• Acid pKa: 3.9170835
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7225807
• LogD (pH = 7.4): -4.3385696
• Log P: -1.133341
• Molar Refractivity: 42.4119 cm^3
• Polarizability: 15.808021 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.026

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds