2-(5-methoxy-1H-indol-3-yl)ethan-1-ol

• ChemBase ID: 41258
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCO
• Canonical SMILES: OCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3
• InChIKey: QLWKTGDEPLRFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxy-1H-indol-3-yl)ethan-1-ol
• IUPAC Traditional name: methoxytryptophol
• Synonyms: 2-(5-Methoxy-1H-indol-3-yl)-1-ethanol; 2-(5-Methoxy-1H-indol-3-yl)ethan-1-ol; 5-Methoxytryptophol; 3-(2-Hydroxyethyl)-5-methoxy-1H-indole; 5-METHOXYTRYPTOPHOL; 5-Methoxytryptophol; 5-甲氧基色醇

Database IDs

• CAS Number: 712-09-4
• EC Number: 211-919-3
• MDL Number: MFCD00047196
• PubChem SID: 24896903; 162046021
• PubChem CID: 12835

CALCULATED PROPERTIES

• Acid pKa: 15.831954
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.435648
• LogD (pH = 7.4): 1.435648
• Log P: 1.435648
• Molar Refractivity: 55.1786 cm^3
• Polarizability: 22.281876 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Condition: 2-8°C, Desiccate, Protect from light
• Storage Warning: IRRITANT; Irritant/Keep Cold
• RTECS: NL8513000
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... CYP2D6(1565)

Product Information

• Purity: > 95%; >95%
• Grade: analytical standard

DETAILS

MP Biomedicals - 05222085

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M4126

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. M4126.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.