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

• ChemBase ID: 27562
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: C1(=O)Nc2c(C1=O)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)C(=O)C(=O)N2
• InChI: InChI=1S/C9H7NO3/c1-13-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12)
• InChIKey: DMHGXMPXHPOXBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-methoxy-1H-indole-2,3-dione
• Synonyms: 5-Methoxyisatin; 5-Methoxy-1H-indole-2,3-dione; 5-Methoxyisatin; 5-methoxy-2,3-dihydro-1H-indole-2,3-dione; 5-甲氧基靛红

Database IDs

• CAS Number: 39755-95-8
• MDL Number: MFCD00169023
• PubChem SID: 160990869
• PubChem CID: 38333

CALCULATED PROPERTIES

• Acid pKa: 9.098819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4437684
• LogD (pH = 7.4): 1.4357018
• Log P: 1.4438723
• Molar Refractivity: 46.9382 cm^3
• Polarizability: 17.090645 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-202°C
• Partition Coefficient: 0.437
• Hydrophobicity(logP): 0.747

Safety Information

• Storage Warning: IRRITANT
• RTECS: NL7938000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%