(3-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)boronic acid hydrochloride

• ChemBase ID: 87767
• Molecular Formular: C13H20BClN2O4
• Molecular Mass: 314.5729
• Monoisotopic Mass: 314.12046521
• SMILES: B(c1cc(ccc1)C(=O)NCCN1CCOCC1)(O)O.Cl
• Canonical SMILES: O=C(c1cccc(c1)B(O)O)NCCN1CCOCC1.Cl
• InChI: InChI=1S/C13H19BN2O4.ClH/c17-13(11-2-1-3-12(10-11)14(18)19)15-4-5-16-6-8-20-9-7-16;/h1-3,10,18-19H,4-9H2,(H,15,17);1H
• InChIKey: QBUJRGQOXYFCFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)boronic acid hydrochloride
• IUPAC Traditional name: 3-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenylboronic acid hydrochloride
• Synonyms: 3-[(2-Morpholin-4-ylethyl)carbamoyl]benzeneboronic acid hydrochloride 98%; 3-[2-(4-Morpholinyl)ethylcarbamoyl]benzeneboronic acid hydrochloride; (3-((2-Morpholinoethyl)carbamoyl)phenyl)boronic acid hydrochloride; 3-[2-(4-吗啉基)乙基氨甲酰基]苯硼酸盐酸盐

Database IDs

• CAS Number: 957060-89-8
• MDL Number: MFCD09027255
• PubChem SID: 162074807
• PubChem CID: 44119393

CALCULATED PROPERTIES

• Acid pKa: 8.61008
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.42002982
• LogD (pH = 7.4): 0.13231911
• Log P: 0.1739
• Molar Refractivity: 71.6722 cm^3
• Polarizability: 28.925543 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-195°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%