(3-amino-5-cyanophenyl)boronic acid

• ChemBase ID: 290746
• Molecular Formular: C7H7BN2O2
• Molecular Mass: 161.95368
• Monoisotopic Mass: 162.06005787
• SMILES: N#Cc1cc(N)cc(B(O)O)c1
• Canonical SMILES: N#Cc1cc(N)cc(c1)B(O)O
• InChI: InChI=1S/C7H7BN2O2/c9-4-5-1-6(8(11)12)3-7(10)2-5/h1-3,11-12H,10H2
• InChIKey: QMVJJNXUBHSBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-5-cyanophenyl)boronic acid
• IUPAC Traditional name: 3-amino-5-cyanophenylboronic acid
• Synonyms: (3-Amino-5-cyanophenyl)boronic acid; 3-AMINO-5-CYANOPHENYLBORONIC ACID

Database IDs

• CAS Number: 913943-05-2
• PubChem SID: 180676277
• PubChem CID: 44119355

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.67125547
• LogD (pH = 7.4): 0.6482563
• Log P: 0.6716
• Molar Refractivity: 41.0255 cm^3
• Polarizability: 16.51231 Å^3
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.655528

PROPERTIES

Product Information

• Purity: 95+%; 98%