2-(2H-1,3-benzodioxol-5-yl)ethan-1-amine

• ChemBase ID: 70057
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: NCCc1cc2c(cc1)OCO2
• Canonical SMILES: NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H11NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3-4,6,10H2
• InChIKey: RRIRDPSOCUCGBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)ethan-1-amine
• IUPAC Traditional name: methylenedioxyphenethylamine
• Synonyms: 2-(1,3-benzodioxol-5-yl)ethanamine; 3,4-Methylenedioxyphenethylamine; 1,3-benzodioxolyl-5-ethanamine3,4-methylenedioxy-2-phenylethylamine; Methylenedioxyphenethylamine; 1,3-Benzodioxole-5-ethanamine; 5-(2-Aminoethyl)benzodioxole; 2-(Benzo[d][1,3]dioxol-5-yl)ethanamine; 3,4-(Methylenedioxy)phenethylamine; Homopiperonylamine; 3,4-(Methylenedioxyphenyl)ethylamine

Database IDs

• CAS Number: 1484-85-1
• MDL Number: MFCD00060509
• PubChem SID: 162035782
• PubChem CID: 73874
• Wikipedia Title: Methylenedioxyphenethylamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9987578
• LogD (pH = 7.4): -1.2906759
• Log P: 1.010909
• Molar Refractivity: 45.0533 cm^3
• Polarizability: 17.920794 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless to Pale Yellow Liquid
• Melting Point: 16 - 18°C
• Boiling Point: 146-148°C/10 mm
• Hydrophobicity(logP): 0.998

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

Pharmacology Properties

• Admin Routes: Various
• Legal Status: IV-P (Poland)

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - M304000

A metabolite of Dopamine analogs.

REFERENCES

• Goodwin, B.L., et al.: Xenobiotica, 24, 129 (1994)
• Berry, M., et al.: J. Neurochem., 90, 257 (1994)
• Miller, G., et al.: J. Pharmacol. Exp. Ther., 313, 983 (1994)
• Reese, E., et al.: J. Pharmacol. Exp. Ther., 321, 178 (1994)