[3-(cyclopentylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 76500
• Molecular Formular: C12H16BNO3
• Molecular Mass: 233.07134
• Monoisotopic Mass: 233.12232378
• SMILES: B(c1cc(ccc1)C(=O)NC1CCCC1)(O)O
• Canonical SMILES: O=C(c1cccc(c1)B(O)O)NC1CCCC1
• InChI: InChI=1S/C12H16BNO3/c15-12(14-11-6-1-2-7-11)9-4-3-5-10(8-9)13(16)17/h3-5,8,11,16-17H,1-2,6-7H2,(H,14,15)
• InChIKey: KIOBFDGZJVJNBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclopentylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(cyclopentylcarbamoyl)phenylboronic acid
• Synonyms: 3-(Cyclopentylaminocarbonyl)benzeneboronic acid; 3-(CYCLOPENTYLAMINOCARBONYL)PHENYLBORONIC ACID; N-Cyclopentyl-3-boronobenzamide; 3-(Cyclopentylcarbamoyl)benzeneboronic acid; 3-(环戊基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850567-24-7
• MDL Number: MFCD04115695
• PubChem SID: 162041404
• PubChem CID: 3775808

CALCULATED PROPERTIES

• Acid pKa: 8.608983
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7258638
• LogD (pH = 7.4): 1.7002933
• Log P: 1.7262
• Molar Refractivity: 60.9918 cm^3
• Polarizability: 24.84715 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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%