{2-[(dimethylamino)methyl]-5-nitrophenyl}boronic acid

• ChemBase ID: 288601
• Molecular Formular: C9H13BN2O4
• Molecular Mass: 224.02152
• Monoisotopic Mass: 224.09683731
• SMILES: O=[N+](c1ccc(CN(C)C)c(B(O)O)c1)[O-]
• Canonical SMILES: CN(Cc1ccc(cc1B(O)O)[N+](=O)[O-])C
• InChI: InChI=1S/C9H13BN2O4/c1-11(2)6-7-3-4-8(12(15)16)5-9(7)10(13)14/h3-5,13-14H,6H2,1-2H3
• InChIKey: MMPDPMGUOBVIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(dimethylamino)methyl]-5-nitrophenyl}boronic acid
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-5-nitrophenylboronic acid
• Synonyms: (2-((Dimethylamino)methyl)-5-nitrophenyl)boronic acid

Database IDs

• CAS Number: 1217500-82-7
• MDL Number: MFCD12025993
• PubChem SID: 180674132
• PubChem CID: 46739552

CALCULATED PROPERTIES

• Acid pKa: 8.329081
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1283674
• LogD (pH = 7.4): 1.2472779
• Log P: 1.246438
• Molar Refractivity: 55.4667 cm^3
• Polarizability: 22.472649 Å^3
• Polar Surface Area: 86.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%