6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 53502
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: [nH]1c(=O)[nH]c(cc1=O)C
• Canonical SMILES: Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
• InChIKey: SHVCSCWHWMSGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 24PYRIMIDINEDIONE6methyl
• Synonyms: 6-Methyl-2,4(1H,3H)-pyrimidinedione; 2,4-Dihydroxy-6-methylpyrimidine; 6-Methyl-1H-pyrimidine-2,4-dione; 6-Methyluracil; 6-Methyluracil; 2,4-Dihydroxy-6-methylpyrimidine; 6-Methyl-2,4(1H,3H)-pyrimidinedione; NSC 9456; Pseudothymine; 2,4-二羟基-6-甲基嘧啶; 6-甲基尿嘧啶

Database IDs

• CAS Number: 626-48-2
• EC Number: 210-949-4
• MDL Number: MFCD00006028
• Beilstein Number: 115647
• Merck Index: 146133
• PubChem SID: 162058265; 24893364
• PubChem CID: 12283

CALCULATED PROPERTIES

• Acid pKa: 10.040336
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.65323067
• LogD (pH = 7.4): -0.65419996
• Log P: -0.65321827
• Molar Refractivity: 31.7884 cm^3
• Polarizability: 11.478342 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White to Off-White Crystalline Solid
• Melting Point: >300°C; 317-320°C; 318 °C (dec.)(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful; IRRITANT
• RTECS: YR0700000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 62-63; 63-62
• Safety Statements: 36/37; 36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H361
• GHS Precautionary statements: P281; P281-P201-P202-P308+P313-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 97% (HPLC)
• Empirical Formula (Hill Notation): C5H6N2O2

DETAILS

MP Biomedicals - 02102360

Crystalline
White to off-white

Sigma Aldrich - D115207

Packaging
100 g in poly bottle