5,6-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 150387
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: Cc1c([nH]c(=O)[nH]c1=O)C
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1C
• InChI: InChI=1S/C6H8N2O2/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)
• InChIKey: PZVLJGKJIMBYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5,6-dimethyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 2,4-Dihydroxy-5,6-dimethylpyrimidine; 5,6-Dimethyluracil; 2,4-Dihydroxy-5,6-dimethylpyrimidine; 5,6-二甲基尿嘧啶; 2,4-二羟基-5,6-二甲基嘧啶

Database IDs

• CAS Number: 26305-13-5
• EC Number: 247-601-6
• MDL Number: MFCD00010708
• PubChem SID: 162244548; 24850135
• PubChem CID: 96031

CALCULATED PROPERTIES

• Acid pKa: 10.294444
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.2576747
• LogD (pH = 7.4): -0.25821492
• Log P: -0.2576678
• Molar Refractivity: 36.1455 cm^3
• Polarizability: 13.29664 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297-300 °C (dec.)(lit.)

Safety Information

• RTECS: YQ9750000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C6H8N2O2

DETAILS

Sigma Aldrich - 165360

Packaging
1, 5 g in glass bottle