(4-{[2-(dimethylamino)ethyl]carbamoyl}phenyl)boronic acid hydrochloride

• ChemBase ID: 75774
• Molecular Formular: C11H18BClN2O3
• Molecular Mass: 272.53622
• Monoisotopic Mass: 272.10990053
• SMILES: B(c1ccc(cc1)C(=O)NCCN(C)C)(O)O.Cl
• Canonical SMILES: OB(c1ccc(cc1)C(=O)NCCN(C)C)O.Cl
• InChI: InChI=1S/C11H17BN2O3.ClH/c1-14(2)8-7-13-11(15)9-3-5-10(6-4-9)12(16)17;/h3-6,16-17H,7-8H2,1-2H3,(H,13,15);1H
• InChIKey: UJXAREBBWZJMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[2-(dimethylamino)ethyl]carbamoyl}phenyl)boronic acid hydrochloride
• IUPAC Traditional name: 4-{[2-(dimethylamino)ethyl]carbamoyl}phenylboronic acid hydrochloride
• Synonyms: (4-((2-(Dimethylamino)ethyl)carbamoyl)phenyl)boronic acid hydrochloride; 4-[2-(Dimethylaminoethyl)aminocarbonyl]phenylboronic acid hydrochloride; 4-[2-(Dimethylamino)ethylcarbamoyl]benzeneboronic acid hydrochloride; 4-(2-(DIMETHYLAMINO)ETHYLCARBAMOYL)PHENYLBORONIC ACID, HCL; 4-Borono-N-[2-(dimethylamino)ethyl]benzamide hydrochloride; 4-{[2-(Dimethylamino)ethyl]carbamoyl}benzeneboronic acid hydrochloride; 4-[2-(二甲基胺基)乙基氨甲酰基]苯硼酸盐酸盐

Database IDs

• CAS Number: 850568-22-8
• MDL Number: MFCD06656014
• PubChem SID: 162040692
• PubChem CID: 44118749

CALCULATED PROPERTIES

• Acid pKa: 8.854554
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4243186
• LogD (pH = 7.4): -0.64295465
• Log P: -0.14318708
• Molar Refractivity: 62.5977 cm^3
• Polarizability: 25.261919 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-190°C; 186-190°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: 97%; 98%