(3-{[2-(diethylamino)ethyl]carbamoyl}phenyl)boronic acid hydrochloride

• ChemBase ID: 91635
• Molecular Formular: C13H22BClN2O3
• Molecular Mass: 300.58938
• Monoisotopic Mass: 300.14120065
• SMILES: B(c1cc(ccc1)C(=O)NCCN(CC)CC)(O)O.Cl
• Canonical SMILES: CCN(CCNC(=O)c1cccc(c1)B(O)O)CC.Cl
• InChI: InChI=1S/C13H21BN2O3.ClH/c1-3-16(4-2)9-8-15-13(17)11-6-5-7-12(10-11)14(18)19;/h5-7,10,18-19H,3-4,8-9H2,1-2H3,(H,15,17);1H
• InChIKey: CXICYVWYLASJEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[2-(diethylamino)ethyl]carbamoyl}phenyl)boronic acid hydrochloride
• IUPAC Traditional name: 3-{[2-(diethylamino)ethyl]carbamoyl}phenylboronic acid hydrochloride
• Synonyms: 3-{[2-(Diethylamino)ethyl]carbamoyl}benzeneboronic acid hydrochloride 97%; (3-((2-(Diethylamino)ethyl)carbamoyl)phenyl)boronic acid hydrochloride

Database IDs

• CAS Number: 957061-01-7
• MDL Number: MFCD09027256
• PubChem SID: 162078334
• PubChem CID: 44119693

CALCULATED PROPERTIES

• Acid pKa: 8.473307
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.143594
• LogD (pH = 7.4): -0.45204064
• Log P: 0.363827
• Molar Refractivity: 72.0949 cm^3
• Polarizability: 28.939978 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%