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

• ChemBase ID: 88087
• Molecular Formular: C10H11BN2O3
• Molecular Mass: 218.01694
• Monoisotopic Mass: 218.08627262
• SMILES: B(c1cc(ccc1)C(=O)NCCC#N)(O)O
• Canonical SMILES: N#CCCNC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C10H11BN2O3/c12-5-2-6-13-10(14)8-3-1-4-9(7-8)11(15)16/h1,3-4,7,15-16H,2,6H2,(H,13,14)
• InChIKey: RIXOLHWXBQWQFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2-cyanoethyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(2-cyanoethyl)carbamoyl]phenylboronic acid
• Synonyms: 3-(2-CYANOETHYLAMINOCARBONYL)PHENYLBORONIC ACID; 3-(2-Cyanoethylaminocarbonyl)benzeneboronic acid 95%

Database IDs

• CAS Number: 762262-11-3
• MDL Number: MFCD04115697
• PubChem SID: 162075127
• PubChem CID: 3690598

CALCULATED PROPERTIES

• Acid pKa: 8.609107
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.09766399
• LogD (pH = 7.4): 0.07210047
• Log P: 0.098
• Molar Refractivity: 54.3419 cm^3
• Polarizability: 21.764526 Å^3
• Polar Surface Area: 93.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-236°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%