[3-(cyclohexylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 76501
• Molecular Formular: C13H18BNO3
• Molecular Mass: 247.09792
• Monoisotopic Mass: 247.13797384
• SMILES: B(c1cc(ccc1)C(=O)NC1CCCCC1)(O)O
• Canonical SMILES: O=C(c1cccc(c1)B(O)O)NC1CCCCC1
• InChI: InChI=1S/C13H18BNO3/c16-13(15-12-7-2-1-3-8-12)10-5-4-6-11(9-10)14(17)18/h4-6,9,12,17-18H,1-3,7-8H2,(H,15,16)
• InChIKey: PZOTXXRWCKDMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclohexylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(cyclohexylcarbamoyl)phenylboronic acid
• Synonyms: 3-(Cyclohexylcarbamoyl)benzeneboronic acid; 3-(CYCLOHEXYLAMINOCARBONYL)PHENYLBORONIC ACID; 3-(Cyclohexylaminocarbonyl)benzeneboronic acid; 3-(环己基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850567-25-8
• MDL Number: MFCD04115696
• PubChem SID: 162041405
• PubChem CID: 3769667

CALCULATED PROPERTIES

• Acid pKa: 8.608983
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1221638
• LogD (pH = 7.4): 2.0965934
• Log P: 2.1225
• Molar Refractivity: 65.5928 cm^3
• Polarizability: 26.686077 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-178°C

Safety Information

• 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: 98%