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

• ChemBase ID: 90041
• Molecular Formular: C12H15BClNO3
• Molecular Mass: 267.5164
• Monoisotopic Mass: 267.08335143
• SMILES: B(c1cc(c(cc1)C(=O)N1CCCCC1)Cl)(O)O
• Canonical SMILES: Clc1cc(ccc1C(=O)N1CCCCC1)B(O)O
• InChI: InChI=1S/C12H15BClNO3/c14-11-8-9(13(17)18)4-5-10(11)12(16)15-6-2-1-3-7-15/h4-5,8,17-18H,1-3,6-7H2
• InChIKey: AQTGPCIHLDJZJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(piperidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-4-(piperidine-1-carbonyl)phenylboronic acid
• Synonyms: 3-CHLORO-4-(PIPERIDINE-1-CARBONYL)PHENYLBORONIC ACID; 1-(4-Borono-2-chlorobenzoyl)piperidine; 3-Chloro-4-(1-piperidinylcarbonyl)benzeneboronic acid; 3-Chloro-4-(piperidin-1-ylcarbonyl)benzeneboronic acid 98%; 3-氯-4-(1-哌啶基羰基)苯硼酸

Database IDs

• CAS Number: 850589-50-3
• MDL Number: MFCD07363775
• PubChem SID: 162076896
• PubChem CID: 44119648

CALCULATED PROPERTIES

• Acid pKa: 8.516725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0233846
• LogD (pH = 7.4): 1.99198
• Log P: 2.0238
• Molar Refractivity: 66.4221 cm^3
• Polarizability: 26.765894 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-163°C; 160-163°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: 98%