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

• ChemBase ID: 10088
• Molecular Formular: C5H5ClN2O2
• Molecular Mass: 160.5584
• Monoisotopic Mass: 160.00395509
• SMILES: n1(c(=O)[nH]c(cc1=O)Cl)C
• Canonical SMILES: Clc1cc(=O)n(c(=O)[nH]1)C
• InChI: InChI=1S/C5H5ClN2O2/c1-8-4(9)2-3(6)7-5(8)10/h2H,1H3,(H,7,10)
• InChIKey: SGLXGFAZAARYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-chloro-3-methyl-1H-pyrimidine-2,4-dione
• Synonyms: 6-Chloro-3-methylpyrimidine-2,4(1H,3H)-dione; 6-Chloro-3-methyluracil; 3-Methyl-6-chlorouracil; 6-Chloro-3-methyluracil; 6-氯-3-甲基嘧啶-2,4(1H,3H)-二酮; 6-氯-3-甲基尿嘧啶

Database IDs

• CAS Number: 4318-56-3
• MDL Number: MFCD01074837
• Beilstein Number: 511456
• PubChem SID: 160973395
• PubChem CID: 96141

CALCULATED PROPERTIES

• Acid pKa: 8.678987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.037412047
• LogD (pH = 7.4): 0.015691973
• Log P: 0.03769628
• Molar Refractivity: 45.7162 cm^3
• Polarizability: 13.421943 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278-280°C(dec); 278-280(dec.)°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: ≥98%; ≥98.0% (HPLC); 97%; 98%
• Empirical Formula (Hill Notation): C5H5ClN2O2

DETAILS

Sigma Aldrich - 713465

Packaging
100 g in poly bottle