5-(chloromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 75848
• Molecular Formular: C5H5ClN2O2
• Molecular Mass: 160.5584
• Monoisotopic Mass: 160.00395509
• SMILES: [nH]1cc(c(=O)[nH]c1=O)CCl
• Canonical SMILES: ClCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C5H5ClN2O2/c6-1-3-2-7-5(10)8-4(3)9/h2H,1H2,(H2,7,8,9,10)
• InChIKey: UCDUBKRXOPMNGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(chloromethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(Chloromethyl)uracil; 5-(Chloromethyl)pyrimidine-2,4(1H,3H)-dione; 5-(Chloromethyl)uracil; 5-(氯甲基)尿嘧啶

Database IDs

• CAS Number: 3590-48-5
• MDL Number: MFCD00218445
• PubChem SID: 162040766; 24878868
• PubChem CID: 236125

CALCULATED PROPERTIES

• Acid pKa: 9.102812
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.38602695
• LogD (pH = 7.4): -0.39434683
• Log P: -0.3859198
• Molar Refractivity: 35.1521 cm^3
• Polarizability: 13.408651 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: >350 °C(lit.); >350°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C5H5ClN2O2

DETAILS

Sigma Aldrich - 546003

Packaging
1 g in glass bottle