1-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 84726
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: N1(C(=O)Cc2c1cccc2)C
• Canonical SMILES: O=C1Cc2c(N1C)cccc2
• InChI: InChI=1S/C9H9NO/c1-10-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3
• InChIKey: RSQUAQMIGSMNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 2-indolinone, 1-methyl-
• Synonyms: 1-Methyl-1,3-dihydroindol-2-one; Ba 2777; NSC 97219; 1-Methyl-2-indolinone; 1-Methyloxindole; 1-Methyl-2-oxindole; N-methyl-2-oxindole; 1-methyl-1,3-dihydro-2H-indol-2-one; 1-methyl-2,3-dihydro-1H-indol-2-one; 1-甲基-2-吲哚酮; 1-甲基羟吲哚; 1-甲基-2-羟吲哚

Database IDs

• CAS Number: 61-70-1
• MDL Number: MFCD00030253
• PubChem SID: 162071842; 24870370
• PubChem CID: 6096

CALCULATED PROPERTIES

• Acid pKa: 13.459731
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9361163
• LogD (pH = 7.4): 0.93611586
• Log P: 0.9361163
• Molar Refractivity: 42.7008 cm^3
• Polarizability: 16.31386 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C; 85-88 °C(lit.)
• Hydrophobicity(logP): 1.003

Safety Information

• RTECS: NM2208800
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H9NO

DETAILS

Sigma Aldrich - 466921

Packaging
5 g in glass bottle
Application
Reactant for preparation of:
• Fluorescent analogues of strigolactones as affectors of parasitic weed germination and fungal branching1
• Irreversible Nek2 Kinase Inhibitors2
• Anticancer agents3
• Antimalarial agents4
• Antitimor agents5
• Germination stimulants in plants6
• Inducers of NAD(P)H-quinone oxidoreductase 1 (NQO1)7
• Retinoic acid analogs8
• Potential anti-multiple sclerosis agents9
• Inhibitors of human immunodeficiency virus type 1 (HIV-1) integrase10