[4-(cyclopropylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 64189
• Molecular Formular: C10H12BNO3
• Molecular Mass: 205.01818
• Monoisotopic Mass: 205.09102365
• SMILES: C(=O)(NC1CC1)c1ccc(B(O)O)cc1
• Canonical SMILES: OB(c1ccc(cc1)C(=O)NC1CC1)O
• InChI: InChI=1S/C10H12BNO3/c13-10(12-9-5-6-9)7-1-3-8(4-2-7)11(14)15/h1-4,9,14-15H,5-6H2,(H,12,13)
• InChIKey: WCRPDYXXIVYAAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(cyclopropylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(cyclopropylcarbamoyl)phenylboronic acid
• Synonyms: 4-(Cyclopropylaminocarbonyl)benzeneboronic acid; 4-(CYCLOPROPYLAMINOCARBONYL)PHENYLBORONIC ACID; 4-(Cyclopropylcarbamoyl)benzeneboronic acid; 4-Cyclopropylaminocarbonylphenylboronic acid; 4-(环丙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 515140-26-8
• MDL Number: MFCD03788419
• PubChem SID: 162029928
• PubChem CID: 2773359

CALCULATED PROPERTIES

• Acid pKa: 8.597738
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.93325514
• LogD (pH = 7.4): 0.9070335
• Log P: 0.9336
• Molar Refractivity: 51.7898 cm^3
• Polarizability: 21.1737 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-206°C; 202-206°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• 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%