(3-aminophenyl)boronic acid

• ChemBase ID: 1664
• Molecular Formular: C6H8BNO2
• Molecular Mass: 136.94422
• Monoisotopic Mass: 137.0648089
• SMILES: Nc1cccc(c1)B(O)O
• Canonical SMILES: Nc1cccc(c1)B(O)O
• InChI: InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2
• InChIKey: JMZFEHDNIAQMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminophenyl)boronic acid
• IUPAC Traditional name: M-aminophenylboronic acid
• Synonyms: 3-Aminophenylboronic acid; 3-Aminophenylboronic acid monohydrate; 3-Aminobenzeneboronic acid monohydrate; M-Aminophenylboronic Acid; 3-Boronoaniline; 3-Aminobenzeneboronic acid 98%; 3-Aminobenzeneboronic acid; 3-氨基苯硼酸 一水合物; 3-氨基苯硼酸

Database IDs

• CAS Number: 206658-89-1; 30418-59-8
• EC Number: 250-189-0
• MDL Number: MFCD00007755; MFCD00149554
• Beilstein Number: 2936342
• PubChem SID: 160965121; 46506000
• PubChem CID: 92269

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.787966
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.85456467
• LogD (pH = 7.4): 0.8392484
• Log P: 0.8566
• Molar Refractivity: 35.3039 cm^3
• Polarizability: 14.672286 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.21
• LOG S: -1.73
• Solubility (Water): 2.53e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 138-143°C; 138-143°C; 93-97°C; 98°CC

Safety Information

• Storage Warning: Air & Moisture Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 22-24/25; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%; 98%

DETAILS

DrugBank - DB01896

Drug information: experimental