{4-[(furan-2-ylmethyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 88529
• Molecular Formular: C12H12BNO4
• Molecular Mass: 245.03898
• Monoisotopic Mass: 245.08593827
• SMILES: B(c1ccc(cc1)C(=O)NCc1ccco1)(O)O
• Canonical SMILES: O=C(c1ccc(cc1)B(O)O)NCc1ccco1
• InChI: InChI=1S/C12H12BNO4/c15-12(14-8-11-2-1-7-18-11)9-3-5-10(6-4-9)13(16)17/h1-7,16-17H,8H2,(H,14,15)
• InChIKey: KXSMENBYQORPAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(furan-2-ylmethyl)carbamoyl]phenyl}boronic acid; (4-{[(furan-2-yl)methyl]carbamoyl}phenyl)boronic acid
• IUPAC Traditional name: 4-[(furan-2-ylmethyl)carbamoyl]phenylboronic acid
• Synonyms: 4-(Furfurylaminocarbonyl)benzeneboronic acid; 4-[(Fur-2-ylmethyl)carbamoyl]benzeneboronic acid 97%; N-Furfuryl 4-boronobenzamide; 4-(Furfurylcarbamoyl)benzeneboronic acid; 4-(FURFURYLAMINOCARBONYL)PHENYLBORONIC ACID; 4-(糠基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850568-18-2
• MDL Number: MFCD04115672
• PubChem SID: 162075470
• PubChem CID: 4982908

CALCULATED PROPERTIES

• Acid pKa: 8.597207
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2620548
• LogD (pH = 7.4): 1.2358019
• Log P: 1.2624
• Molar Refractivity: 61.5821 cm^3
• Polarizability: 24.69045 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-140°C; 134-140°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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%