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42203-78-1 molecular structure
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1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine hydrochloride

ChemBase ID: 134033
Molecular Formular: C11H17ClINO2
Molecular Mass: 357.61565
Monoisotopic Mass: 356.99925447
SMILES and InChIs

SMILES:
CC(Cc1cc(c(cc1OC)I)OC)N.Cl
Canonical SMILES:
COc1cc(I)c(cc1CC(N)C)OC.Cl
InChI:
InChI=1S/C11H16INO2.ClH/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2;/h5-7H,4,13H2,1-3H3;1H
InChIKey:
QVFDMWGKHUFODK-UHFFFAOYSA-N

Cite this record

CBID:134033 http://www.chembase.cn/molecule-134033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine hydrochloride
IUPAC Traditional name
1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine hydrochloride
Synonyms
(±)-DOI
(±)-1-(2,5-Dimethoxy-4-iodophenyl)-2-aminopropane hydrochloride
(±)-2,5-Dimethoxy-4-iodoamphetamine hydrochloride
(±)-DOI hydrochloride
CAS Number
42203-78-1
MDL Number
MFCD00055199
PubChem SID
24278092
162228310
PubChem CID
170617

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D101 external link Add to cart Please log in.
Data Source Data ID
PubChem 170617 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5972032  LogD (pH = 7.4) 0.024494693 
Log P 2.4178524  Molar Refractivity 69.9941 cm3
Polarizability 27.461819 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
ethanol: soluble2 mg/mL expand Show data source
H2O: soluble10 mg/mL expand Show data source
Apperance
white to off-white solid expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
22-26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Drug Control
Home Office Schedule 1 expand Show data source
regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Gene Information
human ... HTR2A(3356), HTR2B(3357), HTR2C(3358) expand Show data source
Purity
≥98% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D101 external link
Biochem/physiol Actions
(±)-DOI hydrochloride is a potent and selective 5-HT2 serotonin receptor agonist that crosses the blood-brain barrier, increases dopamine turnover and the treatment with DOI counteracted the expression of the nicotine-induced locomotor and neurochemical sensitization, but had no effect on nicotine-induced behavioral disinhibition. The responses to DOI provide evidence that of these receptors are abundant in the cortex, and show relatively lower levels in hippocampus and cerebellum.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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