[3-(cyclopropylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 76513
• Molecular Formular: C10H12BNO3
• Molecular Mass: 205.01818
• Monoisotopic Mass: 205.09102365
• SMILES: B(c1cccc(c1)C(=O)NC1CC1)(O)O
• Canonical SMILES: O=C(c1cccc(c1)B(O)O)NC1CC1
• InChI: InChI=1S/C10H12BNO3/c13-10(12-9-4-5-9)7-2-1-3-8(6-7)11(14)15/h1-3,6,9,14-15H,4-5H2,(H,12,13)
• InChIKey: ACYLEYDBPWXTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclopropylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(cyclopropylcarbamoyl)phenylboronic acid
• Synonyms: 3-(CYCLOPROPYLAMINOCARBONYL)PHENYLBORONIC ACID; 3-(Cyclopropylcarbamoyl)benzeneboronic acid; 3-(Cyclopropylaminocarbonyl)benzeneboronic acid 97%; 3-(环丙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850567-23-6
• MDL Number: MFCD04115694
• PubChem SID: 162041417
• PubChem CID: 3874247

CALCULATED PROPERTIES

• Acid pKa: 8.608983
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9332639
• LogD (pH = 7.4): 0.90769327
• Log P: 0.9336
• Molar Refractivity: 51.7898 cm^3
• Polarizability: 21.172905 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-226°C; 220-226°C

Safety Information

• Storage Warning: Irritant/Keep Cold; Moisture Sensitive
• 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: 97%; 98%