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

• ChemBase ID: 78335
• Molecular Formular: C5H5ClN2O2
• Molecular Mass: 160.5584
• Monoisotopic Mass: 160.00395509
• SMILES: [nH]1c(=O)[nH]c(=O)cc1CCl
• Canonical SMILES: ClCc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C5H5ClN2O2/c6-2-3-1-4(9)8-5(10)7-3/h1H,2H2,(H2,7,8,9,10)
• InChIKey: VCFXBAPEXBTNEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-(chloromethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-(Chloromethyl)pyrimidine-2,4(1H,3H)-dione; 6-(Chloromethyl)uracil 98%; 6-(Chloromethyl)uracil; 6-(chloromethyl)pyrimidine-2,4(1H,3H)-dione; 6-(氯甲基)尿嘧啶

Database IDs

• CAS Number: 18592-13-7
• EC Number: 242-431-9
• MDL Number: MFCD00010095
• PubChem SID: 162043104; 24851082
• PubChem CID: 73273

CALCULATED PROPERTIES

• Acid pKa: 9.459306
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.34558356
• LogD (pH = 7.4): -0.34926537
• Log P: -0.3455364
• Molar Refractivity: 36.3831 cm^3
• Polarizability: 13.40887 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C; 256-258(dec.)°C; 256-258°C dec.; 257 °C (dec.)(lit.)
• Hydrophobicity(logP): -0.494

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• 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

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C5H5ClN2O2

DETAILS

Sigma Aldrich - 183946

Packaging
5 g in glass bottle