[3-(2-{N-[(methylamino)methyl]formamido}ethyl)phenyl]boronic acid

• ChemBase ID: 298172
• Molecular Formular: C11H17BN2O3
• Molecular Mass: 236.07528
• Monoisotopic Mass: 236.13322281
• SMILES: B(c1cccc(c1)CCN(CNC)C=O)(O)O
• Canonical SMILES: CNCN(CCc1cccc(c1)B(O)O)C=O
• InChI: InChI=1S/C11H17BN2O3/c1-13-8-14(9-15)6-5-10-3-2-4-11(7-10)12(16)17/h2-4,7,9,13,16-17H,5-6,8H2,1H3
• InChIKey: FUCHXQICBMBCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-{N-[(methylamino)methyl]formamido}ethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(2-{N-[(methylamino)methyl]formamido}ethyl)phenylboronic acid
• Synonyms: 3-[2-(Dimethylaminoethyl)aminocarbonyl]phenylboronic acid; 3-[2-(Dimethylamino)ethylcarbamoyl]benzeneboronic acid; 3-[2-(二甲基氨基)乙基氨甲酰]苯硼酸

Database IDs

• CAS Number: 850567-31-6
• MDL Number: MFCD04115706
• PubChem SID: 180683703
• PubChem CID: 73995369

CALCULATED PROPERTIES

• Acid pKa: 8.448335
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.121568
• LogD (pH = 7.4): -0.41260666
• Log P: 0.33623564
• Molar Refractivity: 61.2158 cm^3
• Polarizability: 25.475554 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-45°C

Safety Information

• 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: 96%