[3-(butylcarbamoyl)-5-nitrophenyl]boronic acid

• ChemBase ID: 92711
• Molecular Formular: C11H15BN2O5
• Molecular Mass: 266.0582
• Monoisotopic Mass: 266.10740199
• SMILES: B(c1cc(cc(c1)[N+](=O)[O-])C(=O)NCCCC)(O)O
• Canonical SMILES: CCCCNC(=O)c1cc(cc(c1)[N+](=O)[O-])B(O)O
• InChI: InChI=1S/C11H15BN2O5/c1-2-3-4-13-11(15)8-5-9(12(16)17)7-10(6-8)14(18)19/h5-7,16-17H,2-4H2,1H3,(H,13,15)
• InChIKey: BXFORXWKNBRZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(butylcarbamoyl)-5-nitrophenyl]boronic acid
• IUPAC Traditional name: 3-(butylcarbamoyl)-5-nitrophenylboronic acid
• Synonyms: 3-(Butylcarbamoyl)-5-nitrobenzeneboronic acid; 3-(Butylaminocarbonyl)-5-nitrobenzeneboronic acid 98%; 3-(n-Butylaminocarbonyl)-5-nitrophenylboronic acid; N-n-Butyl 3-borono-5-nitrobenzamide; 3-n-Butylcarbamoyl-5-nitrobenzeneboronic acid; 3-正丁基氨甲酰基-5-硝基苯硼酸

Database IDs

• CAS Number: 871332-89-7
• MDL Number: MFCD07783881
• PubChem SID: 162079409
• PubChem CID: 44119843

CALCULATED PROPERTIES

• Acid pKa: 8.243034
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.69762
• LogD (pH = 7.4): 1.6404382
• Log P: 1.6984
• Molar Refractivity: 64.7727 cm^3
• Polarizability: 25.680996 Å^3
• Polar Surface Area: 112.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-192°C; 190-192°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: 97%