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64057-70-1 molecular structure
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[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](methyl)amine hydrochloride

ChemBase ID: 130780
Molecular Formular: C11H16ClNO2
Molecular Mass: 229.70324
Monoisotopic Mass: 229.08695644
SMILES and InChIs

SMILES:
CC(Cc1ccc2c(c1)OCO2)NC.Cl
Canonical SMILES:
CNC(Cc1ccc2c(c1)OCO2)C.Cl
InChI:
InChI=1S/C11H15NO2.ClH/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10;/h3-4,6,8,12H,5,7H2,1-2H3;1H
InChIKey:
LUWHVONVCYWRMZ-UHFFFAOYSA-N

Cite this record

CBID:130780 http://www.chembase.cn/molecule-130780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](methyl)amine hydrochloride
IUPAC Traditional name
MDMA hydrochloride
Synonyms
(±)-MDMA hydrochloride
DL-3,4-Methylenedioxymethamphetamine
DL-MDMA hydrochloride
Ecstasy
XTC hydrochloride
DL-3,4-Methylenedioxymethamphetamine hydrochloride solution
DL-MDMA hydrochloride solution
XTC hydrochloride solution
(±)-3,4-Methylenedioxymethamphetamine hydrochloride solution
(±)-3,4-Methylenedioxymethamphetamine hydrochloride
N,α-Dimethyl-1,3-benzodioxole-5-ethanamine Hydrochloride
3,4-Methylenedioxymethylamphetamine Hydrochloride
Ecstasy Hydrochloride
MDMA Hydrochloride
NSC 168383
3,4-Methylenedioxy Methamphetamine Hydrochloride
DL-3,4-亚甲二氧基甲基苯异丙胺 盐酸盐 溶液
DL-MDMA 盐酸盐 溶液
XTC 盐酸盐 溶液
(±)-3,4-亚甲二氧基甲基苯异丙胺 盐酸盐 溶液
(±)-MDMA 盐酸盐
DL-3,4-亚甲二氧基甲基苯异丙胺
DL-MDMA 盐酸盐
XTC 盐酸盐
摇头丸
(±)-3,4-亚甲二氧基甲基苯异丙胺 盐酸盐
CAS Number
64057-70-1
MDL Number
MFCD00079444
PubChem SID
24897006
162225058
24896969
PubChem CID
71285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3648726  LogD (pH = 7.4) -0.76064247 
Log P 1.8600644  Molar Refractivity 54.2467 cm3
Polarizability 21.603132 Å3 Polar Surface Area 30.49 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
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
RTECS
SH5700000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1230 expand Show data source
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-23/24/25-39/23/24/25 expand Show data source
25-36/37/38 expand Show data source
Safety Statements
16-36/37-45 expand Show data source
26-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H301-H311-H331-H370 expand Show data source
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P311 expand Show data source
P261-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1230 3/PG 2 expand Show data source
UN 2811 6.1/PG 2 expand Show data source
Drug Control
Home Office Schedule 1; stupéfiant; kontrollierte Droge in Deutschland expand Show data source
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
USDEA Schedule I; regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.5% (HPLC) expand Show data source
Concentration
~1 mg/mL in methanol expand Show data source
1.0 mg/mL±5% in methanol expand Show data source
Grade
analytical standard, for drug analysis expand Show data source
Certificate of Analysis
Download expand Show data source
Suitability
corresponds for H-NMR expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C11H15NO2 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - M6403 external link
Biochem/physiol Actions
迷幻剂;从轴突终末释放羟色胺和多巴胺;选择性血清素能神经毒素。
Sigma Aldrich - 18087 external link
Packaging
ampoule contains 1.2mL solution
Sigma Aldrich - 65963 external link
Biochem/physiol Actions
Hallucinogen; releases serotonin and dopamine from axon terminals; selective serotonergic neurotoxin.
Toronto Research Chemicals - M303985 external link
3,4-Methylenedioxymethamphetamine (MDMA) is an Entactogen; It is the N-methyl derivative of MDA. The (S)-form of MDMA possesses more potent CNS activity than the (R) form of MDMA.MDMA is controlled substance (hallucinogen).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ellison, G., et al.: Science, 201, 276 (1978)
  • • Escubedo, E., et al.: J. Pharmacol. Exp. Ther., 315, 658 (1978)
  • • Fayuk, D., et al.: J. Physiol., 566, 759 (1978)
  • • Tretter, L., et al.: Neurochem. Int., 50, 139 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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