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1484-85-1 molecular structure
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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 and InChIs

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

Cite this record

CBID:70057 http://www.chembase.cn/molecule-70057.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1484-85-1
MDL Number
MFCD00060509
PubChem SID
162035782
PubChem CID
73874
Wikipedia Title
Methylenedioxyphenethylamine

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9987578  LogD (pH = 7.4) -1.2906759 
Log P 1.010909  Molar Refractivity 45.0533 cm3
Polarizability 17.920794 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Colourless to Pale Yellow Liquid expand Show data source
Melting Point
16 - 18°C expand Show data source
Boiling Point
146-148°C/10 mm expand Show data source
Hydrophobicity(logP)
0.998 expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Admin Routes
Various expand Show data source
Legal Status
IV-P (Poland) expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - M304000 external link
A metabolite of Dopamine analogs.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • •  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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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