[4-(cyclohexylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 64178
• Molecular Formular: C13H18BNO3
• Molecular Mass: 247.09792
• Monoisotopic Mass: 247.13797384
• SMILES: C(=O)(NC1CCCCC1)c1ccc(B(O)O)cc1
• Canonical SMILES: OB(c1ccc(cc1)C(=O)NC1CCCCC1)O
• InChI: InChI=1S/C13H18BNO3/c16-13(15-12-4-2-1-3-5-12)10-6-8-11(9-7-10)14(17)18/h6-9,12,17-18H,1-5H2,(H,15,16)
• InChIKey: OBTMUEHMFSJFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(cyclohexylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(cyclohexylcarbamoyl)phenylboronic acid
• Synonyms: 4-(Cyclohexylaminocarbonyl)benzeneboronic acid; 4-(Cyclohexylcarbamoyl)benzeneboronic acid; 4-(CYCLOHEXYLAMINOCARBONYL)PHENYLBORONIC ACID; 4-Cyclohexylaminocarbonylphenylboronic acid; 4-(环己基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 762262-07-7
• MDL Number: MFCD03411956
• PubChem SID: 162029917
• PubChem CID: 2773355

CALCULATED PROPERTIES

• Acid pKa: 8.597738
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1221552
• LogD (pH = 7.4): 2.0959334
• Log P: 2.1225
• Molar Refractivity: 65.5928 cm^3
• Polarizability: 26.686886 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; 174-178°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: Y
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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%; 98%