5-methyl-1H-indole

• ChemBase ID: 68204
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: [nH]1ccc2cc(ccc12)C
• Canonical SMILES: Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3
• InChIKey: YPKBCLZFIYBSHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-indole
• IUPAC Traditional name: 5-methylindole
• Synonyms: 5-Methylindole; NSC 522562; 5-Methylindole; 5-Methyl-1H-indole; 5-甲基吲哚

Database IDs

• CAS Number: 614-96-0
• EC Number: 210-400-9
• MDL Number: MFCD00005680
• Beilstein Number: 2228
• PubChem SID: 162033936; 24853330
• PubChem CID: 11978; 11798
• CHEMBL: 112462
• Chemspider ID: 11483
• Wikipedia Title: 5-Methylindole

CALCULATED PROPERTIES

• Acid pKa: 16.698608
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5854292
• LogD (pH = 7.4): 2.5854292
• Log P: 2.5854292
• Molar Refractivity: 42.1857 cm^3
• Polarizability: 17.425344 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-61 °C; 58-61°C; 60-62 °C(lit.); 60-62°C
• Boiling Point: 100°C/3mm
• Hydrophobicity(logP): 2.631

Safety Information

• Storage Warning: IRRITANT; Light Sensitive; Light Sensitive/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37; R
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%; 99%
• Empirical Formula (Hill Notation): C9H9N

DETAILS

MP Biomedicals - 02102323

Crystalline

Sigma Aldrich - 222410

Packaging
1 g in glass bottle
Application
Reactant for preparation of:
• Pharmaceutically active 2-oxo-1-pyrrolidine analogues1
• Potential anticancer immunomodulators2
• Preparation of antifungal agents3
• Sodium-dependent glucose co-transporter 2 (SGLT2) inhibitors for the management of hyperglycemia in diabetes4
• IL2-inducible T-cell kinase (ITK) inhibitors5
• Checkpoint 1 kinase inhibitors6
• CRTh2 antagonists7
• Inhibitors of human immunodeficiency virus type 1 (HIV-1) attachment8
• Agonists of the histamine H4 receptor9
• Monoamine reuptake inhibitors10