{2-chloro-4-[(3-ethoxypropyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 298818
• Molecular Formular: C12H17BClNO4
• Molecular Mass: 285.53168
• Monoisotopic Mass: 285.09391611
• SMILES: Clc1c(ccc(c1)C(=O)NCCCOCC)B(O)O
• Canonical SMILES: CCOCCCNC(=O)c1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C12H17BClNO4/c1-2-19-7-3-6-15-12(16)9-4-5-10(13(17)18)11(14)8-9/h4-5,8,17-18H,2-3,6-7H2,1H3,(H,15,16)
• InChIKey: MMQPHROVHKQSRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-chloro-4-[(3-ethoxypropyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 2-chloro-4-[(3-ethoxypropyl)carbamoyl]phenylboronic acid
• Synonyms: 2-Chloro-4-(3-ethoxypropylcarbamoyl)phenylboronic acid; 2-Chloro-4-(3-ethoxypropylcarbamoyl)benzeneboronic acid; 2-氯-4-(3-乙氧基丙基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD22125079
• PubChem SID: 180684349
• PubChem CID: 73995907

CALCULATED PROPERTIES

• Acid pKa: 8.262673
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2844545
• LogD (pH = 7.4): 1.2296379
• Log P: 1.2852
• Molar Refractivity: 70.0409 cm^3
• Polarizability: 28.205227 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7
• 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-P501

Product Information

• Purity: 97%