{3-[(3-bromopropyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 88100
• Molecular Formular: C10H13BBrNO3
• Molecular Mass: 285.93012
• Monoisotopic Mass: 285.01718568
• SMILES: B(c1cc(ccc1)C(=O)NCCCBr)(O)O
• Canonical SMILES: BrCCCNC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C10H13BBrNO3/c12-5-2-6-13-10(14)8-3-1-4-9(7-8)11(15)16/h1,3-4,7,15-16H,2,5-6H2,(H,13,14)
• InChIKey: UCDZSVDQSVCTSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-bromopropyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(3-bromopropyl)carbamoyl]phenylboronic acid
• Synonyms: N-(3-Bromopropyl) 3-Boronobenzamide; 3-(3-Bromopropylcarbamoyl)benzeneboronic acid 97%; 3-(3-BROMOPROPYLCARBAMOYL)BENZENEBORONIC ACID; 3-[(3-Bromopropyl)carbamoyl]phenylboronic acid; 3-(3-Bromopropylcarbamoyl)benzeneboronic acid; 3-(3-溴丙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850567-42-9
• MDL Number: MFCD06659892
• PubChem SID: 162075140
• PubChem CID: 44119140

CALCULATED PROPERTIES

• Acid pKa: 8.6091385
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.356064
• LogD (pH = 7.4): 1.3305023
• Log P: 1.3564
• Molar Refractivity: 61.7708 cm^3
• Polarizability: 24.670515 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-99°C; 97-99°C

Safety Information

• Storage Warning: Irritant
• 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%