6-amino-5-(2-chloroacetyl)-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 249747
• Molecular Formular: C7H8ClN3O3
• Molecular Mass: 217.60972
• Monoisotopic Mass: 217.02541881
• SMILES: c1(n(c(=O)[nH]c(=O)c1C(=O)CCl)C)N
• Canonical SMILES: ClCC(=O)c1c(=O)[nH]c(=O)n(c1N)C
• InChI: InChI=1S/C7H8ClN3O3/c1-11-5(9)4(3(12)2-8)6(13)10-7(11)14/h2,9H2,1H3,(H,10,13,14)
• InChIKey: OORUZOLZIKLBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(2-chloroacetyl)-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-(2-chloroacetyl)-1-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-5-(chloroacetyl)-1-methylpyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 22365-19-1
• MDL Number: MFCD07322798
• PubChem SID: 164305657
• PubChem CID: 4962647

CALCULATED PROPERTIES

• Acid pKa: 8.876102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.67886806
• LogD (pH = 7.4): -0.6927109
• Log P: -0.67860186
• Molar Refractivity: 58.1806 cm^3
• Polarizability: 18.370735 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 356 - 358°C
• Hydrophobicity(logP): -0.36

Product Information

• Purity: 95%