1-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 242951
• Molecular Formular: C11H8ClN3O4
• Molecular Mass: 281.65192
• Monoisotopic Mass: 281.02033343
• SMILES: c1(=O)[nH]c(=O)ccn1Cc1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C11H8ClN3O4/c12-8-2-1-7(5-9(8)15(18)19)6-14-4-3-10(16)13-11(14)17/h1-5H,6H2,(H,13,16,17)
• InChIKey: PIJQFTGOWJWBBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[(4-chloro-3-nitrophenyl)methyl]-3H-pyrimidine-2,4-dione
• Synonyms: 1-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD12543547
• PubChem SID: 164298861
• PubChem CID: 43350352

CALCULATED PROPERTIES

• Acid pKa: 9.504106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6368445
• LogD (pH = 7.4): 1.6335222
• Log P: 1.6368871
• Molar Refractivity: 67.6081 cm^3
• Polarizability: 24.94275 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.874

Product Information

• Purity: 95%