1-[4-(dihydroxyboranyl)benzoyl]piperidine-4-carboxylic acid

• ChemBase ID: 90009
• Molecular Formular: C13H16BNO5
• Molecular Mass: 277.08084
• Monoisotopic Mass: 277.11215302
• SMILES: B(c1ccc(cc1)C(=O)N1CCC(CC1)C(=O)O)(O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C13H16BNO5/c16-12(9-1-3-11(4-2-9)14(19)20)15-7-5-10(6-8-15)13(17)18/h1-4,10,19-20H,5-8H2,(H,17,18)
• InChIKey: URCVWENBDSHRDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dihydroxyboranyl)benzoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[4-(dihydroxyboranyl)benzoyl]piperidine-4-carboxylic acid
• Synonyms: 1-(4-Boronobenzoyl)piperidine-4-carboxylic acid; 1-(4-Boronobenzoyl)piperidine-4-carboxylic acid; N-(4-Carboxy)piperidinyl 4-boronobenzamide; 4-(4-Carboxy-1-piperidinoyl)benzeneboronic acid; 4-(1-Carbonyl-4-carboxypiperidine)benzeneboronic acid 98%; 4-(4-羧基-1-哌啶基)苯硼酸

Database IDs

• CAS Number: 850593-02-1
• MDL Number: MFCD07363784
• PubChem SID: 162076864
• PubChem CID: 44119642

CALCULATED PROPERTIES

• Acid pKa: 3.931248
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.74172103
• LogD (pH = 7.4): -2.4523118
• Log P: 0.8356
• Molar Refractivity: 67.8572 cm^3
• Polarizability: 27.267723 Å^3
• Polar Surface Area: 98.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114°C; 110-114°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%