6-amino-5-(2-chloropropanoyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 72330
• Molecular Formular: C9H12ClN3O3
• Molecular Mass: 245.66288
• Monoisotopic Mass: 245.05671894
• SMILES: n1(c(=O)n(c(c(c1=O)C(=O)C(C)Cl)N)C)C
• Canonical SMILES: CC(C(=O)c1c(N)n(C)c(=O)n(c1=O)C)Cl
• InChI: InChI=1S/C9H12ClN3O3/c1-4(10)6(14)5-7(11)12(2)9(16)13(3)8(5)15/h4H,11H2,1-3H3
• InChIKey: BFRSUNXCACCUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(2-chloropropanoyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-(2-chloropropanoyl)-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-Amino-5-(2-chloropropanoyl)-1,3-dimethyl-pyrimidine-2,4(1H,3H)-dione; 6-amino-5-(2-chloropropanoyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD04624827
• PubChem SID: 162037360
• PubChem CID: 3796206

CALCULATED PROPERTIES

• Acid pKa: 15.764716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11375721
• LogD (pH = 7.4): 0.11383743
• Log P: 0.11383845
• Molar Refractivity: 67.5712 cm^3
• Polarizability: 21.9859 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 0.717

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%