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

• ChemBase ID: 243813
• Molecular Formular: C11H9BrN2O2
• Molecular Mass: 281.10536
• Monoisotopic Mass: 279.98473954
• SMILES: c1(=O)[nH]c(=O)ccn1Cc1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C11H9BrN2O2/c12-9-3-1-2-8(6-9)7-14-5-4-10(15)13-11(14)16/h1-6H,7H2,(H,13,15,16)
• InChIKey: BTODMHTXMMIULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00836294
• PubChem SID: 164299723
• PubChem CID: 3969681

CALCULATED PROPERTIES

• Acid pKa: 9.804106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8615896
• LogD (pH = 7.4): 1.859921
• Log P: 1.8616108
• Molar Refractivity: 63.1014 cm^3
• Polarizability: 23.86636 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.431

Product Information

• Purity: 95%