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66142-81-2 molecular structure
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2-(4-bromo-2,5-dimethoxyphenyl)ethan-1-amine hydrochloride

ChemBase ID: 153513
Molecular Formular: C10H15BrClNO2
Molecular Mass: 296.5886
Monoisotopic Mass: 294.99746841
SMILES and InChIs

SMILES:
COc1cc(c(cc1Br)OC)CCN.Cl
Canonical SMILES:
NCCc1cc(OC)c(cc1OC)Br.Cl
InChI:
InChI=1S/C10H14BrNO2.ClH/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12;/h5-6H,3-4,12H2,1-2H3;1H
InChIKey:
UJTWHDAMHSIRDK-UHFFFAOYSA-N

Cite this record

CBID:153513 http://www.chembase.cn/molecule-153513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-bromo-2,5-dimethoxyphenyl)ethan-1-amine hydrochloride
IUPAC Traditional name
bdmpea hydrochloride
Synonyms
(±)-4-Bromo-2,5-dimethoxybenzeneethanamine hydrochloride
Nexus
(±)-1-(4-Bromo-2,5-dimethoxyphenyl)-2-ethanamine hydrochloride
CAS Number
66142-81-2
MDL Number
MFCD00274029
PubChem SID
24891599
162247652
PubChem CID
151318

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B159 external link Add to cart Please log in.
Data Source Data ID
PubChem 151318 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1619713  LogD (pH = 7.4) -0.36834362 
Log P 1.8410856  Molar Refractivity 59.8356 cm3
Polarizability 23.302355 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble expand Show data source
Apperance
white solid expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
26/27/28 expand Show data source
Safety Statements
22-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H310-H330 expand Show data source
GHS Precautionary statements
P260-P264-P280-P284-P301 + P310-P302 + P350 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Drug Control
USDEA Schedule I; Home Office Schedule 1; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Empirical Formula (Hill Notation)
C10H14BrNO2 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B159 external link
Biochem/physiol Actions
Hallucinogen; analog of (±)-DOB HBr (Prod. No. D7412).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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