(1-methyl-1H-indol-2-yl)boronic acid

• ChemBase ID: 78468
• Molecular Formular: C9H10BNO2
• Molecular Mass: 174.9922
• Monoisotopic Mass: 175.08045897
• SMILES: n1(c2ccccc2cc1B(O)O)C
• Canonical SMILES: OB(c1cc2c(n1C)cccc2)O
• InChI: InChI=1S/C9H10BNO2/c1-11-8-5-3-2-4-7(8)6-9(11)10(12)13/h2-6,12-13H,1H3
• InChIKey: CBPBJUTWVXLSER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-indol-2-yl)boronic acid
• IUPAC Traditional name: 1-methylindol-2-ylboronic acid
• Synonyms: (1-Methyl-1H-indol-2-yl)boronic acid; 2-Borono-1-methyl-1H-indole; 1-Methyl-1H-indole-2-boronic acid 95%; 1-Methylindole-2-boronic acid; N-METHYLINDOLE-2-BORONIC ACID; 1-甲基吲哚-2-硼酸

Database IDs

• CAS Number: 191162-40-0
• MDL Number: MFCD01114668
• PubChem SID: 162043235
• PubChem CID: 22733820

CALCULATED PROPERTIES

• Acid pKa: 9.063624
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.930282
• LogD (pH = 7.4): 1.921129
• Log P: 1.9304
• Molar Refractivity: 45.84 cm^3
• Polarizability: 20.530388 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-112°C; 108-112°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%