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

• ChemBase ID: 14029
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: n1(c(=O)[nH]c(=O)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C6H6N2O4/c9-4-1-2-8(3-5(10)11)6(12)7-4/h1-2H,3H2,(H,10,11)(H,7,9,12)
• InChIKey: ZFNQFXDDQAEAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
• IUPAC Traditional name: (2,4-dioxo-3H-pyrimidin-1-yl)acetic acid
• Synonyms: 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid; (2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid; (2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetic acid; (2,4-Dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-acetic acid

Database IDs

• CAS Number: 4113-97-7
• MDL Number: MFCD00458007
• PubChem SID: 160977336
• PubChem CID: 255733

CALCULATED PROPERTIES

• Acid pKa: 3.4159596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2259479
• LogD (pH = 7.4): -4.553379
• Log P: -1.1536316
• Molar Refractivity: 36.9506 cm^3
• Polarizability: 14.009688 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): -1.189

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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