(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)boronic acid

• ChemBase ID: 291127
• Molecular Formular: C6H9BN2O4
• Molecular Mass: 183.95766
• Monoisotopic Mass: 184.06553718
• SMILES: O=c1c(B(O)O)cn(C)c(=O)n1C
• Canonical SMILES: OB(c1cn(C)c(=O)n(c1=O)C)O
• InChI: InChI=1S/C6H9BN2O4/c1-8-3-4(7(12)13)5(10)9(2)6(8)11/h3,12-13H,1-2H3
• InChIKey: YTOIPKGEWGCXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 1,3-dimethyl-2,4-dioxopyrimidin-5-ylboronic acid
• Synonyms: (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)boronic acid

Database IDs

• CAS Number: 223418-73-3
• MDL Number: MFCD03425960
• PubChem SID: 180676658
• PubChem CID: 53216741

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1392
• LogD (pH = 7.4): -0.1392
• Log P: -0.1392
• Molar Refractivity: 40.2947 cm^3
• Polarizability: 16.59591 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%