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

• ChemBase ID: 287110
• Molecular Formular: C10H11BN2O5
• Molecular Mass: 250.01574
• Monoisotopic Mass: 250.07610186
• SMILES: O=[N+](c1cc(C(=O)NC2CC2)cc(B(O)O)c1)[O-]
• Canonical SMILES: OB(c1cc(cc(c1)[N+](=O)[O-])C(=O)NC1CC1)O
• InChI: InChI=1S/C10H11BN2O5/c14-10(12-8-1-2-8)6-3-7(11(15)16)5-9(4-6)13(17)18/h3-5,8,15-16H,1-2H2,(H,12,14)
• InChIKey: RUOBGRNHHLTXGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclopropylcarbamoyl)-5-nitrophenyl]boronic acid
• IUPAC Traditional name: 3-(cyclopropylcarbamoyl)-5-nitrophenylboronic acid
• Synonyms: (3-(Cyclopropylcarbamoyl)-5-nitrophenyl)boronic acid; 3-Cyclopropylaminocarbonyl-5-nitrophenylboronic acid; 3-Cyclopropylcarbamoyl-5-nitrobenzeneboronic acid; 3-环丙基氨甲酰基-5-硝基苯硼酸

Database IDs

• CAS Number: 871332-86-4
• MDL Number: MFCD07783878
• PubChem SID: 180672641
• PubChem CID: 44886942

CALCULATED PROPERTIES

• Acid pKa: 8.242879
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.88641983
• LogD (pH = 7.4): 0.8292187
• Log P: 0.8872
• Molar Refractivity: 58.1103 cm^3
• Polarizability: 23.15186 Å^3
• Polar Surface Area: 112.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C

Safety Information

• 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: 98%