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

• ChemBase ID: 43105
• Molecular Formular: C8H7N3O4
• Molecular Mass: 209.15888
• Monoisotopic Mass: 209.04365572
• SMILES: [nH]1c(=O)n(c(c(c1=O)C#N)C)CC(=O)O
• Canonical SMILES: N#Cc1c(=O)[nH]c(=O)n(c1C)CC(=O)O
• InChI: InChI=1S/C8H7N3O4/c1-4-5(2-9)7(14)10-8(15)11(4)3-6(12)13/h3H2,1H3,(H,12,13)(H,10,14,15)
• InChIKey: AIONAEISTHAXLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-cyano-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
• IUPAC Traditional name: (5-cyano-6-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetic acid
• Synonyms: 2-[5-Cyano-6-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl]acetic acid; 1-(Carboxymethyl)-5-cyano-2,4-dioxo-6-methyl-1,2,3,4-tetrahydropyrimidine; 1-(Carboxymethyl)-5-cyano-6-methyluracil; (5-Cyano-3,4-dihydro-2,4-dioxo-6-methylpyrimidin-1(2H)-yl)acetic acid

Database IDs

• CAS Number: 5900-45-8
• MDL Number: MFCD09607900
• PubChem SID: 162047868
• PubChem CID: 24213783

CALCULATED PROPERTIES

• Acid pKa: 1.7665772
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.145056
• LogD (pH = 7.4): -6.602367
• Log P: -1.1397003
• Molar Refractivity: 47.8233 cm^3
• Polarizability: 17.549845 Å^3
• Polar Surface Area: 110.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 274 °C; 271-274°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%