(4-{[2-(piperidin-1-yl)ethyl]carbamoyl}phenyl)boronic acid hydrochloride

• ChemBase ID: 87640
• Molecular Formular: C14H22BClN2O3
• Molecular Mass: 312.60008
• Monoisotopic Mass: 312.14120065
• SMILES: Cl.B(c1ccc(cc1)C(=O)NCCN1CCCCC1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(=O)NCCN1CCCCC1)O.Cl
• InChI: InChI=1S/C14H21BN2O3.ClH/c18-14(12-4-6-13(7-5-12)15(19)20)16-8-11-17-9-2-1-3-10-17;/h4-7,19-20H,1-3,8-11H2,(H,16,18);1H
• InChIKey: WEPTXOJQSHKUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[2-(piperidin-1-yl)ethyl]carbamoyl}phenyl)boronic acid hydrochloride
• IUPAC Traditional name: 4-{[2-(piperidin-1-yl)ethyl]carbamoyl}phenylboronic acid hydrochloride
• Synonyms: 4-Borono-N-[2-(piperidin-1-yl)ethyl]benzamide hydrochloride; 4-{[2-(Piperidin-1-yl)ethyl]carbamoyl}benzeneboronic acid hydrochloride 98%; 4-[2-(1-Piperidinyl)ethylaminocarbonyl]phenylboronic acid hydrochloride; 4-[2-(1-Piperidinyl)ethylcarbamoyl]benzeneboronic acid hydrochloride; 4-[2-(1-哌啶基)乙基氨甲酰基]苯硼酸盐酸盐

Database IDs

• CAS Number: 957060-72-9
• MDL Number: MFCD09027221
• PubChem SID: 162074680
• PubChem CID: 44119179

CALCULATED PROPERTIES

• Acid pKa: 8.738837
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4127347
• LogD (pH = 7.4): 0.36589164
• Log P: 0.74215585
• Molar Refractivity: 74.7397 cm^3
• Polarizability: 30.054749 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-161°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• 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%