7-methyl-1H-indole

• ChemBase ID: 10123
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: c1(C)c2c(ccc1)cc[nH]2
• Canonical SMILES: Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C9H9N/c1-7-3-2-4-8-5-6-10-9(7)8/h2-6,10H,1H3
• InChIKey: KGWPHCDTOLQQEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1H-indole
• IUPAC Traditional name: 7-methylindole
• Synonyms: 7-Methyl-1H-indole; NSC 618; 7-Methylindole; 7-Methylindole; 7-甲基吲哚

Database IDs

• CAS Number: 933-67-5; 908585-52-4
• EC Number: 213-270-1
• MDL Number: MFCD00005684
• Beilstein Number: 111088
• PubChem SID: 24896982; 160973430; 24885320
• PubChem CID: 70275
• CHEMBL: 326430
• Chemspider ID: 63459
• Wikipedia Title: 7-Methylindole

CALCULATED PROPERTIES

• Acid pKa: 16.789963
• 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: 17.426714 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81°C; 80-84 °C; 80-84 °C(lit.); 80-84°C; 81 - 83°C; 83-84°C
• Boiling Point: 266 °C(lit.); 266°C; 266°C; 85-89°C/0.2mm
• Hydrophobicity(logP): 2.631

Safety Information

• Storage Warning: Irritant/Stench/Light Sensitive/Store under Argon/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C9H9N

DETAILS

MP Biomedicals - 05216931

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M51490

Packaging
1, 5 g in glass bottle
Application
Reactant for preparation of:
• Pharmaceutically active pyrrolidine analogues via Markovnikov addition1
• Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators2
• Plant growth inhibitors3
• Antifungal agents4
• Sodium-Dependent Glucose Co-transporter 2 (SGLT2) Inhibitors for the Management of Hyperglycemia in Diabetes5
• Inhibitors of HIV-1 attachment6Reactant for:
• Friedel-Crafts alkylation reactions7
• Reductive formylation reactions8

Sigma Aldrich - 67605

Application
Reactant for preparation of:
• Pharmaceutically active pyrrolidine analogues via Markovnikov addition1
• Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators2
• Plant growth inhibitors3
• Antifungal agents4
• Sodium-Dependent Glucose Co-transporter 2 (SGLT2) Inhibitors for the Management of Hyperglycemia in Diabetes5
• Inhibitors of HIV-1 attachment6Reactant for:
• Friedel-Crafts alkylation reactions7
• Reductive formylation reactions8