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

• ChemBase ID: 88199
• Molecular Formular: C11H17BN2O3
• Molecular Mass: 236.07528
• Monoisotopic Mass: 236.13322281
• SMILES: B(c1cc(ccc1)C(=O)NCCN(C)C)(O)O
• Canonical SMILES: CN(CCNC(=O)c1cccc(c1)B(O)O)C
• InChI: InChI=1S/C11H17BN2O3/c1-14(2)7-6-13-11(15)9-4-3-5-10(8-9)12(16)17/h3-5,8,16-17H,6-7H2,1-2H3,(H,13,15)
• InChIKey: WGZQGJKHTBTXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[2-(dimethylamino)ethyl]carbamoyl}phenyl)boronic acid
• IUPAC Traditional name: 3-{[2-(dimethylamino)ethyl]carbamoyl}phenylboronic acid
• Synonyms: 3-(2-Dimethylaminoethylaminocarbonyl)benzeneboronic acid 96%; 3-(2-(DIMETHYLAMINO)ETHYLCARBAMOYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 850567-31-6
• MDL Number: MFCD04115706
• PubChem SID: 162075212
• PubChem CID: 44119531

CALCULATED PROPERTIES

• Acid pKa: 8.860801
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.424465
• LogD (pH = 7.4): -0.64249
• Log P: -0.13528499
• Molar Refractivity: 62.5977 cm^3
• Polarizability: 25.261116 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-45°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%