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

• ChemBase ID: 74536
• Molecular Formular: C9H11N
• Molecular Mass: 133.19034
• Monoisotopic Mass: 133.08914936
• SMILES: N1c2c(cccc2)CC1C
• Canonical SMILES: CC1Cc2c(N1)cccc2
• InChI: InChI=1S/C9H11N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-5,7,10H,6H2,1H3
• InChIKey: QRWRJDVVXAXGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2,3-dihydro-1H-indole
• IUPAC Traditional name: 2-methyl-2,3-dihydro-1H-indole
• Synonyms: 2-Methylindoline; α-Methyldihydroindole; 2,3-Dihydro-2-methylindole; 2-Methyl-2,3-dihydroindole; NSC 65598; 2-Methylindoline; 2-甲基吲哚啉

Database IDs

• CAS Number: 6872-06-6
• EC Number: 229-971-0
• MDL Number: MFCD00005706
• PubChem SID: 24896985; 162039455
• PubChem CID: 23305

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8581741
• LogD (pH = 7.4): 1.9019004
• Log P: 1.9024875
• Molar Refractivity: 43.9802 cm^3
• Polarizability: 16.211285 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 228-229 °C(lit.); 228-229°C
• Flash Point: 199.4 °F; 93 °C
• Density: 1.023 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.569(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: NM1926350
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C9H11N

DETAILS

Sigma Aldrich - M51601

Packaging
5, 100 mL in glass bottle
Application
Reactant for preparation of:
• Inhibitors of NOD1-induced nuclear factor-κB activation1
• Red fluorescent dyes for organic light-emitting diodes2
• Norepinephrine reuptake inhibitors3
• MT2-selective melatonin receptor antagonists4
• Protease-activated receptor-1 antagonists5
• Diuretic agent indapamide6
• Dopamine D2/D4 receptor antagonists7
• Antitumor agents8
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. M51601.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.