[5-(methoxycarbonyl)pyridin-3-yl]boronic acid

• ChemBase ID: 89980
• Molecular Formular: C7H8BNO4
• Molecular Mass: 180.95372
• Monoisotopic Mass: 181.05463814
• SMILES: n1cc(cc(c1)B(O)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cncc(c1)B(O)O
• InChI: InChI=1S/C7H8BNO4/c1-13-7(10)5-2-6(8(11)12)4-9-3-5/h2-4,11-12H,1H3
• InChIKey: PGTWAVVFCNTGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(methoxycarbonyl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 5-(methoxycarbonyl)pyridin-3-ylboronic acid
• Synonyms: 5-(Methoxycarbonyl)pyridine-3-boronic acid 95%; (5-(Methoxycarbonyl)pyridin-3-yl)boronic acid; Methyl 5-Borononicotinate; 5-(Methoxycarbonyl)pyridine-3-boronic acid; 5-(METHOXYCARBONYL)PYRIDINE-3-BORONIC ACID; 5-(甲氧基羰基)吡啶-3-硼酸

Database IDs

• CAS Number: 871329-53-2
• MDL Number: MFCD07363742
• PubChem SID: 162076835
• PubChem CID: 22309460

CALCULATED PROPERTIES

• Acid pKa: 8.205884
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4745148
• LogD (pH = 7.4): 0.41271463
• Log P: 0.4755
• Molar Refractivity: 40.4719 cm^3
• Polarizability: 17.12841 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-108°C; 102-108°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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+%; 98%