(6-amino-2-methyl-3-nitrophenyl)boronic acid

• ChemBase ID: 32618
• Molecular Formular: C7H9BN2O4
• Molecular Mass: 195.96836
• Monoisotopic Mass: 196.06553718
• SMILES: c1(c(ccc(c1C)[N+](=O)[O-])N)B(O)O
• Canonical SMILES: OB(c1c(N)ccc(c1C)[N+](=O)[O-])O
• InChI: InChI=1S/C7H9BN2O4/c1-4-6(10(13)14)3-2-5(9)7(4)8(11)12/h2-3,11-12H,9H2,1H3
• InChIKey: CPWHORJSGSHNOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-amino-2-methyl-3-nitrophenyl)boronic acid
• IUPAC Traditional name: 6-amino-2-methyl-3-nitrophenylboronic acid
• Synonyms: 2-Amino-6-methyl-5-nitrophenylboronic acid

Database IDs

• MDL Number: MFCD12026705
• PubChem SID: 160995925
• PubChem CID: 46736801

CALCULATED PROPERTIES

• Acid pKa: 8.665326
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2771038
• LogD (pH = 7.4): 1.2545633
• Log P: 1.2774
• Molar Refractivity: 47.6698 cm^3
• Polarizability: 18.386215 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false