5-methyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 58667
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1(ccc2c(c1)C(=O)C(=O)N2)C
• Canonical SMILES: Cc1ccc2c(c1)C(=O)C(=O)N2
• InChI: InChI=1S/C9H7NO2/c1-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12)
• InChIKey: VAJCSPZKMVQIAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-methylisatin
• Synonyms: 5-Methyl-1H-indole-2,3-dione; 5-Methyl-1H-indole-2,3-dione; 5-Methylisatin; NSC 9398; 5-Methylisatin; 5-methylindoline-2,3-dione; 5-Methylindole-2,3-dione; 5-甲基-2,3-吲哚二酮; 5-甲基靛红

Database IDs

• CAS Number: 608-05-9; 608-05-9
• EC Number: 210-152-1
• MDL Number: MFCD00005721
• Beilstein Number: 123738
• PubChem SID: 162063430; 24896609; 24853331
• PubChem CID: 11840

CALCULATED PROPERTIES

• Acid pKa: 9.037161
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1148453
• LogD (pH = 7.4): 2.105563
• Log P: 2.114965
• Molar Refractivity: 45.5162 cm^3
• Polarizability: 16.302946 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: orange crystalline
• Melting Point: 180 °C (dec.)(lit.); 180°C(dec.)°C; 181 - 183°C; ca 180°C dec.
• Partition Coefficient: 0.779
• Hydrophobicity(logP): 1.327

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• RTECS: NL7939300
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C9H7NO2

DETAILS

MP Biomedicals - 02155587

(5-Methylindole-2,3-dione) Orange crystals.

MP Biomedicals - 05213734

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 222429

Packaging
5 g in glass bottle
Application
Reactant for preparation of:
• Antimycobacterial agents1
• Promoters of central nervous system (CNS) depression in mice2
• Inhibitors of TAK1 kinase3
• Anti-human immunodeficiency virus (HIV) agent4
• Potent herpes simplex virus (HSV) inhibitors5
• Antimicrobial agents6
• IKKβ inhibitors7
• Potential drug to combat human immunodeficiency virus-tuberculosis (HIV-TB) coinfection8
• Cyclooxygenase 1/2 (COX-1/2) and 5-lipoxygenase (5-LOX) inhibitors9
• Antibacterial and anticancer agents

Sigma Aldrich - M3002

Application
Reactant for preparation of:
• Antimycobacterial agents1
• Promoters of central nervous system (CNS) depression in mice2
• Inhibitors of TAK1 kinase3
• Anti-human immunodeficiency virus (HIV) agent4
• Potent herpes simplex virus (HSV) inhibitors5
• Antimicrobial agents6
• IKKβ inhibitors7
• Potential drug to combat human immunodeficiency virus-tuberculosis (HIV-TB) coinfection8
• Cyclooxygenase 1/2 (COX-1/2) and 5-lipoxygenase (5-LOX) inhibitors9
• Antibacterial and anticancer agents