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

• ChemBase ID: 302559
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: COc1ccc2c(c1)c(c[nH]2)CC[NH3+].[Cl-]
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)CC[NH3+].[Cl-]
• InChI: InChI=1S/C11H14N2O.ClH/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11;/h2-3,6-7,13H,4-5,12H2,1H3;1H
• InChIKey: TXVAYRSEKRMEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxy-1H-indol-3-yl)ethan-1-aminium chloride
• IUPAC Traditional name: 2-(5-methoxy-1H-indol-3-yl)ethanaminium chloride
• Synonyms: 3-(2-Aminoethyl)-5-methoxyindole hydrochloride; O-Methylserotonin hydrochloride; 5-Methoxytryptamine hydrochloride; 5-甲氧基色胺.盐酸盐

Database IDs

• CAS Number: 66-83-1
• EC Number: 200-637-6
• MDL Number: MFCD00012684
• Beilstein Number: 3717598
• Merck Index: 146002

CALCULATED PROPERTIES

• Acid pKa: 17.44662
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.6793671
• LogD (pH = 7.4): -0.9497424
• Log P: 1.3287662
• Molar Refractivity: 68.1289 cm^3
• Polarizability: 23.14733 Å^3
• Polar Surface Area: 52.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-250°C dec.

Safety Information

• Storage Warning: Hygroscopic
• RTECS: NL4110000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 98+%