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

• ChemBase ID: 71353
• Molecular Formular: C4H5BN2O4
• Molecular Mass: 155.9045
• Monoisotopic Mass: 156.03423705
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)B(O)O
• Canonical SMILES: OB(c1c[nH]c(=O)[nH]c1=O)O
• InChI: InChI=1S/C4H5BN2O4/c8-3-2(5(10)11)1-6-4(9)7-3/h1,10-11H,(H2,6,7,8,9)
• InChIKey: PVEJOCQTIVCDNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2,4-dioxo-1,3-dihydropyrimidin-5-ylboronic acid
• Synonyms: Uracil-5-boronic acid; 2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinylboronic acid; 2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinylboronic acid; Uracil-5-boronic acid; 5-Dihydroxyboranyl-1H-pyrimidine-2,4-dione; 尿嘧啶-5-硼酸

Database IDs

• CAS Number: 70523-22-7
• MDL Number: MFCD01318983
• PubChem SID: 162036943
• PubChem CID: 256205

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.531568
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.63260096
• LogD (pH = 7.4): -0.6629482
• Log P: -0.6322
• Molar Refractivity: 30.5013 cm^3
• Polarizability: 12.9822445 Å^3
• Polar Surface Area: 98.66 Å^2

PROPERTIES

Physical Property

• Melting Point: >300°C
• Partition Coefficient: -2.034

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%; 98%