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

• ChemBase ID: 87624
• Molecular Formular: C13H20BClN2O3
• Molecular Mass: 298.5735
• Monoisotopic Mass: 298.12555059
• SMILES: B(c1ccc(cc1)C(=O)NCCN1CCCC1)(O)O.Cl
• Canonical SMILES: OB(c1ccc(cc1)C(=O)NCCN1CCCC1)O.Cl
• InChI: InChI=1S/C13H19BN2O3.ClH/c17-13(15-7-10-16-8-1-2-9-16)11-3-5-12(6-4-11)14(18)19;/h3-6,18-19H,1-2,7-10H2,(H,15,17);1H
• InChIKey: WQGZMXJVRQNVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[2-(pyrrolidin-1-yl)ethyl]carbamoyl}phenyl)boronic acid hydrochloride
• IUPAC Traditional name: 4-{[2-(pyrrolidin-1-yl)ethyl]carbamoyl}phenylboronic acid hydrochloride
• Synonyms: 4-Borono-N-[2-(pyrrolidin-1-yl)ethyl]benzamide hydrochloride; 4-[(2-Pyrrolidin-1-ylethyl)carbamoyl]benzeneboronic acid hydrochloride 98%; 4-[2-(1-Pyrrolidinyl)ethylaminocarbonyl]phenylboronic acid hydrochloride; 4-[2-(1-Pyrrolidinyl)ethylcarbamoyl]benzeneboronic acid hydrochloride; 4-[2-(1-吡咯烷基)乙基氨甲酰基]苯硼酸盐酸盐

Database IDs

• CAS Number: 957060-70-7
• MDL Number: MFCD09027222
• PubChem SID: 162074664
• PubChem CID: 44119177

CALCULATED PROPERTIES

• Acid pKa: 8.778163
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9260552
• LogD (pH = 7.4): -0.14136192
• Log P: 0.2651525
• Molar Refractivity: 70.1387 cm^3
• Polarizability: 28.21525 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°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%