1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

• ChemBase ID: 252544
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: n1(c(=O)n(cc(c1=O)C=O)C)C
• Canonical SMILES: O=Cc1cn(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C7H8N2O3/c1-8-3-5(4-10)6(11)9(2)7(8)12/h3-4H,1-2H3
• InChIKey: KGJFRZOATIXYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 1,3-dimethyl-2,4-dioxopyrimidine-5-carbaldehyde
• Synonyms: 5-Formyl-1,3-dimethyluracil; 1,3-Dimethyluracil-5-carboxaldehyde; 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde; 1,3-二甲基尿嘧啶-5-甲醛

Database IDs

• CAS Number: 4869-46-9
• MDL Number: MFCD00099582
• PubChem SID: 164308454
• PubChem CID: 453092

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.97931206
• LogD (pH = 7.4): -0.97931206
• Log P: -0.97931206
• Molar Refractivity: 40.9116 cm^3
• Polarizability: 15.26889 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): -0.055

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%