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

• ChemBase ID: 60634
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: c1(=O)n(c(cc(=O)n1C)Cl)C
• Canonical SMILES: Clc1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C6H7ClN2O2/c1-8-4(7)3-5(10)9(2)6(8)11/h3H,1-2H3
• InChIKey: VATQPUHLFQHDBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-chloro-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-Chloro-1,3-dimethylpyrimidine-2,4(1H,3H)-dione; 6-CHLORO-1,3-DIMETHYLURACIL; 6-Chloro-1,3-dimethyluracil; 4-Chloro-1,3-dimethyluracil; 6-Chloro-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione; 6-氯-1,3-二甲基尿嘧啶

Database IDs

• CAS Number: 6972-27-6
• EC Number: 230-205-2
• MDL Number: MFCD00038066
• Beilstein Number: 144393
• PubChem SID: 24892802; 162026375
• PubChem CID: 81442

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.26137236
• LogD (pH = 7.4): 0.26137236
• Log P: 0.26137236
• Molar Refractivity: 50.6129 cm^3
• Polarizability: 15.227292 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-111°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; ≥98%; 97%

DETAILS

MP Biomedicals - 02154964

Purity: >95%