{4-[cyclohexyl(methyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 87941
• Molecular Formular: C14H20BNO3
• Molecular Mass: 261.1245
• Monoisotopic Mass: 261.15362391
• SMILES: B(c1ccc(cc1)C(=O)N(C1CCCCC1)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(=O)N(C1CCCCC1)C)O
• InChI: InChI=1S/C14H20BNO3/c1-16(13-5-3-2-4-6-13)14(17)11-7-9-12(10-8-11)15(18)19/h7-10,13,18-19H,2-6H2,1H3
• InChIKey: HJTPGROLNSBJDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[cyclohexyl(methyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[cyclohexyl(methyl)carbamoyl]phenylboronic acid
• Synonyms: 4-Borono-N-cyclohexyl-N-methylbenzamide; 4-[Cyclohexyl(methyl)carbamoyl]benzeneboronic acid 98%; 4-[Cyclohexyl(methyl)carbamoyl]benzeneboronic acid; (4-(Cyclohexyl(methyl)carbamoyl)phenyl)boronic acid; 4-[环己基(甲基)氨甲酰基]苯硼酸

Database IDs

• CAS Number: 913835-84-4
• MDL Number: MFCD09027224
• PubChem SID: 162074981
• PubChem CID: 44119166

CALCULATED PROPERTIES

• Acid pKa: 8.594494
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3686526
• LogD (pH = 7.4): 2.3422403
• Log P: 2.369
• Molar Refractivity: 70.4895 cm^3
• Polarizability: 28.526548 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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%