(1-methyl-1H-indol-5-yl)boronic acid

• ChemBase ID: 12418
• Molecular Formular: C9H10BNO2
• Molecular Mass: 174.9922
• Monoisotopic Mass: 175.08045897
• SMILES: n1(ccc2cc(ccc12)B(O)O)C
• Canonical SMILES: OB(c1ccc2c(c1)ccn2C)O
• InChI: InChI=1S/C9H10BNO2/c1-11-5-4-7-6-8(10(12)13)2-3-9(7)11/h2-6,12-13H,1H3
• InChIKey: SYWDZJWBRYIJJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-indol-5-yl)boronic acid
• IUPAC Traditional name: 1-methylindol-5-ylboronic acid
• Synonyms: 1-Methyl-1H-indole-5-boronic acid; N-Methylindole-5-boronic acid

Database IDs

• CAS Number: 192182-55-1
• MDL Number: MFCD03412070
• PubChem SID: 160975725
• PubChem CID: 2759867

CALCULATED PROPERTIES

• Acid pKa: 8.704446
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9874303
• LogD (pH = 7.4): 1.9667845
• Log P: 1.9877
• Molar Refractivity: 46.5867 cm^3
• Polarizability: 20.523245 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%