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

• ChemBase ID: 90231
• Molecular Formular: C13H22BClN2O3
• Molecular Mass: 300.58938
• Monoisotopic Mass: 300.14120065
• SMILES: B(c1ccc(cc1)C(=O)NCCN(CC)CC)(O)O.Cl
• Canonical SMILES: CCN(CCNC(=O)c1ccc(cc1)B(O)O)CC.Cl
• InChI: InChI=1S/C13H21BN2O3.ClH/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(8-6-11)14(18)19;/h5-8,18-19H,3-4,9-10H2,1-2H3,(H,15,17);1H
• InChIKey: WQYCSVUEHAFRHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[2-(diethylamino)ethyl]carbamoyl}phenyl)boronic acid hydrochloride
• IUPAC Traditional name: 4-{[2-(diethylamino)ethyl]carbamoyl}phenylboronic acid hydrochloride
• Synonyms: 4-[2-(N,N-Diethylaminoethyl)aminocarbonyl]benzeneboronic acid hydrochloride; 4-{[2-(Diethylamino)ethyl]carbamoyl}benzeneboronic acid hydrochloride 98%

Database IDs

• CAS Number: 913835-46-8
• MDL Number: MFCD09027220
• PubChem SID: 162077068
• PubChem CID: 44119574

CALCULATED PROPERTIES

• Acid pKa: 8.465262
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1432092
• LogD (pH = 7.4): -0.45209754
• Log P: 0.35632566
• Molar Refractivity: 72.0949 cm^3
• Polarizability: 28.940788 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-67°C

Safety Information

• Storage Warning: Irritant