(pyrimidin-5-yl)boronic acid

• ChemBase ID: 10584
• Molecular Formular: C4H5BN2O2
• Molecular Mass: 123.9057
• Monoisotopic Mass: 124.04440781
• SMILES: n1cncc(c1)B(O)O
• Canonical SMILES: OB(c1cncnc1)O
• InChI: InChI=1S/C4H5BN2O2/c8-5(9)4-1-6-3-7-2-4/h1-3,8-9H
• InChIKey: HZFPPBMKGYINDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyrimidin-5-yl)boronic acid
• IUPAC Traditional name: pyrimidin-5-ylboronic acid
• Synonyms: 5-pyrimidinylboronic acid; Pyrimidin-5-ylboronic acid; Pyrimidine-5-boronic acid hemihydrate; Pyrimidine-5-boronic acid; Pyrimidine-5-boronic acid; 嘧啶-5-硼酸半水化合物; 嘧啶-5-硼酸

Database IDs

• CAS Number: 109299-78-7; 696602-91-2
• MDL Number: MFCD03002366
• PubChem SID: 160973891
• PubChem CID: 2795193

CALCULATED PROPERTIES

• Acid pKa: 8.017744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.49471214
• LogD (pH = 7.4): -0.58679706
• Log P: -0.4934
• Molar Refractivity: 27.2678 cm^3
• Polarizability: 11.787472 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; >300C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%