(3,6-diaminoacridin-9-yl)boronic acid

• ChemBase ID: 812840
• Molecular Formular: C13H12BN3O2
• Molecular Mass: 253.06428
• Monoisotopic Mass: 253.10225704
• SMILES: B(O)(O)c1c2c(nc3cc(ccc13)N)cc(cc2)N
• Canonical SMILES: OB(c1c2ccc(cc2nc2c1ccc(c2)N)N)O
• InChI: InChI=1S/C13H12BN3O2/c15-7-1-3-9-11(5-7)17-12-6-8(16)2-4-10(12)13(9)14(18)19/h1-6,18-19H,15-16H2
• InChIKey: MXBUPPBYLVUUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,6-diaminoacridin-9-yl)boronic acid
• IUPAC Traditional name: 3,6-diaminoacridin-9-ylboronic acid
• Synonyms: (3,6-DIAMINO-9-ACRIDINYL)-BORONIC ACID

Database IDs

• CAS Number: 403739-16-2

CALCULATED PROPERTIES

• Acid pKa: 8.4860325
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.73914963
• LogD (pH = 7.4): 1.4923875
• Log P: 1.5641
• Molar Refractivity: 70.0038 cm^3
• Polarizability: 29.994883 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%