{4-[(3-butoxypropyl)carbamoyl]-2-chlorophenyl}boronic acid

• ChemBase ID: 298650
• Molecular Formular: C14H21BClNO4
• Molecular Mass: 313.58484
• Monoisotopic Mass: 313.12521624
• SMILES: C(CCC)OCCCNC(=O)c1cc(c(cc1)B(O)O)Cl
• Canonical SMILES: CCCCOCCCNC(=O)c1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C14H21BClNO4/c1-2-3-8-21-9-4-7-17-14(18)11-5-6-12(15(19)20)13(16)10-11/h5-6,10,19-20H,2-4,7-9H2,1H3,(H,17,18)
• InChIKey: UFXNZEAQWFLOAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(3-butoxypropyl)carbamoyl]-2-chlorophenyl}boronic acid
• IUPAC Traditional name: 4-[(3-butoxypropyl)carbamoyl]-2-chlorophenylboronic acid
• Synonyms: 4-(3-n-Butoxypropylcarbamoyl)-2-chlorophenylboronic acid; 4-(3-n-Butoxypropylcarbamoyl)-2-chlorobenzeneboronic acid; 4-(3-正丁氧基丙基甲酰胺基)-2-氯苯硼酸

Database IDs

• MDL Number: MFCD22125063
• PubChem SID: 180684181
• PubChem CID: 73995765

CALCULATED PROPERTIES

• Acid pKa: 8.262673
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1493545
• LogD (pH = 7.4): 2.0945377
• Log P: 2.1501
• Molar Refractivity: 79.1659 cm^3
• Polarizability: 31.86755 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%