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

• ChemBase ID: 40701
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C7H8N2O4/c1-4-2-9(3-5(10)11)7(13)8-6(4)12/h2H,3H2,1H3,(H,10,11)(H,8,12,13)
• InChIKey: TZDMCKHDYUDRMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
• IUPAC Traditional name: (5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetic acid
• Synonyms: [5-Methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl]acetic acid; Thymin-1-ylacetic acid; 2-[5-Methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl]acetic acid; Thymine-1-acetic acid; 胸腺嘧啶-1-乙酸

Database IDs

• CAS Number: 20924-05-4
• MDL Number: MFCD00274250
• PubChem SID: 162045464; 24868444
• PubChem CID: 853753

CALCULATED PROPERTIES

• Acid pKa: 3.55182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.699891
• LogD (pH = 7.4): -4.117846
• Log P: -0.75808114
• Molar Refractivity: 41.3077 cm^3
• Polarizability: 15.808021 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 275 °C; 271-275°C; 272-278 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 98%
• Empirical Formula (Hill Notation): C7H8N2O4

DETAILS

Sigma Aldrich - 448958

Packaging
5, 25 g in glass bottle