[4-(cyclopentylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 64188
• Molecular Formular: C12H16BNO3
• Molecular Mass: 233.07134
• Monoisotopic Mass: 233.12232378
• SMILES: C(=O)(NC1CCCC1)c1ccc(B(O)O)cc1
• Canonical SMILES: OB(c1ccc(cc1)C(=O)NC1CCCC1)O
• InChI: InChI=1S/C12H16BNO3/c15-12(14-11-3-1-2-4-11)9-5-7-10(8-6-9)13(16)17/h5-8,11,16-17H,1-4H2,(H,14,15)
• InChIKey: VMJFATWKBZYOFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(cyclopentylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(cyclopentylcarbamoyl)phenylboronic acid
• Synonyms: 4-(Cyclopentylaminocarbonyl)benzeneboronic acid; 4-Cyclopentylaminocarbonylphenylboronic acid; N-Cyclopentyl 4-boronobenzamide; 4-(Cyclopentylcarbamoyl)benzeneboronic acid; 4-(CYCLOPENTYLAMINOCARBONYL)PHENYLBORONIC ACID; 4-(环戊基氨甲酰)苯硼酸

Database IDs

• CAS Number: 850568-15-9
• MDL Number: MFCD03788418
• PubChem SID: 162029927
• PubChem CID: 2773358

CALCULATED PROPERTIES

• Acid pKa: 8.597738
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7258551
• LogD (pH = 7.4): 1.6996335
• Log P: 1.7262
• Molar Refractivity: 60.9918 cm^3
• Polarizability: 24.847956 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-200°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%