1-methyl-1H-indol-2-ol

• ChemBase ID: 40805
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1(n(c2c(c1)cccc2)C)O
• Canonical SMILES: Cn1c(O)cc2c1cccc2
• InChI: InChI=1S/C9H9NO/c1-10-8-5-3-2-4-7(8)6-9(10)11/h2-6,11H,1H3
• InChIKey: YCMWUYPNOPVGGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indol-2-ol
• IUPAC Traditional name: 1-methylindol-2-ol
• Synonyms: 1-Methyl-1H-indol-2-ol

Database IDs

• CAS Number: 90563-58-9
• MDL Number: MFCD01935997
• PubChem SID: 162045568
• PubChem CID: 2763659

CALCULATED PROPERTIES

• Acid pKa: 10.89862
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0814078
• LogD (pH = 7.4): 2.0812736
• Log P: 2.0814095
• Molar Refractivity: 43.2754 cm^3
• Polarizability: 17.94127 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 91 °C; 88-91°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%