[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]boronic acid

• ChemBase ID: 90039
• Molecular Formular: C11H13BClNO3
• Molecular Mass: 253.48982
• Monoisotopic Mass: 253.06770136
• SMILES: N1(CCCC1)C(=O)c1c(cc(cc1)B(O)O)Cl
• Canonical SMILES: Clc1cc(ccc1C(=O)N1CCCC1)B(O)O
• InChI: InChI=1S/C11H13BClNO3/c13-10-7-8(12(16)17)3-4-9(10)11(15)14-5-1-2-6-14/h3-4,7,16-17H,1-2,5-6H2
• InChIKey: YKSBQRHXLMQAEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-4-(pyrrolidine-1-carbonyl)phenylboronic acid
• Synonyms: 1-(4-Borono-2-chlorobenzoyl)pyrrolidine; 3-Chloro-4-(1-pyrrolidinylcarbonyl)benzeneboronic acid; (3-Chloro-4-(pyrrolidine-1-carbonyl)phenyl)boronic acid; 3-Chloro-4-(N-pyrrolidin-1-ylcarbonyl)benzeneboronic acid 97%; 3-氯-4-(1-吡咯烷基羰基)苯硼酸

Database IDs

• CAS Number: 850589-51-4
• MDL Number: MFCD07363776
• PubChem SID: 162076894
• PubChem CID: 44119646

CALCULATED PROPERTIES

• Acid pKa: 8.516725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6270845
• LogD (pH = 7.4): 1.59568
• Log P: 1.6275
• Molar Refractivity: 61.8211 cm^3
• Polarizability: 24.934727 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-155°C; 152-155°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: 95%; 95+%