5-methoxy-1H-indole

• ChemBase ID: 10767
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1(ccc2c(c1)cc[nH]2)OC
• Canonical SMILES: COc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3
• InChIKey: DWAQDRSOVMLGRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1H-indole
• IUPAC Traditional name: 5-methoxyindole
• Synonyms: 5-Methoxy-1H-indole; 5-Methoxyindole; 5-Methoxyindole; Indol-5-yl Methyl Ether; 5-Methoxy-1H-indole; NSC 521752; 5-甲氧基吲哚

Database IDs

• CAS Number: 1006-94-6
• EC Number: 213-745-3
• MDL Number: MFCD00005674
• Beilstein Number: 116722
• PubChem SID: 24896650; 160974074
• PubChem CID: 13872

CALCULATED PROPERTIES

• Acid pKa: 16.765907
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9143366
• LogD (pH = 7.4): 1.9143366
• Log P: 1.9143366
• Molar Refractivity: 43.6077 cm^3
• Polarizability: 18.098951 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C; 52-55 °C; 52-55 °C(lit.); 52-55°C; 52-55°C; 53-55°C; 56-58°C
• Boiling Point: 176-178 °C/17 mmHg(lit.); 176-178°C/17mm; 176-178°C/17mm
• Hydrophobicity(logP): 2.153

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant; IRRITANT, KEEP COLD, LIGHT SENSITIVE; Light Sensitive
• RTECS: NL9500000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (GC); 95%; 98%; 99%
• Grade: puriss.
• Ignition Residue: ≤0.05%
• Empirical Formula (Hill Notation): C9H9NO
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02102303

Crystalline
Purity: 99%

MP Biomedicals - 05204644

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M14900

Packaging
1, 5 g in glass bottle