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1231710-63-6 molecular structure
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1-(2H-1,3-benzodioxol-5-yl)-2-[(2H3)methylamino]butan-1-one hydrochloride

ChemBase ID: 157603
Molecular Formular: C12H16ClNO3
Molecular Mass: 257.71334
Monoisotopic Mass: 257.08187106
SMILES and InChIs

SMILES:
CNC(CC)C(=O)c1ccc2c(c1)OCO2.Cl
Canonical SMILES:
CCC(C(=O)c1ccc2c(c1)OCO2)NC.Cl
InChI:
InChI=1S/C12H15NO3.ClH/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10;/h4-6,9,13H,3,7H2,1-2H3;1H
InChIKey:
KCJFEZQEDOBEOT-UHFFFAOYSA-N

Cite this record

CBID:157603 http://www.chembase.cn/molecule-157603.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)-2-[(2H3)methylamino]butan-1-one hydrochloride
IUPAC Traditional name
1-(2H-1,3-benzodioxol-5-yl)-2-[(2H3)methylamino]butan-1-one hydrochloride
Synonyms
1-(1,3-Benzodioxol-5-yl)-2-(methyl-d3-amino)-1-butanone hydrochloride
Keto-N-methyl-d3-benzodioxolylpropylamine hydrochloride
Butylone-d3 hydrochloride
1-(1,3-Benzodioxol-5-yl)-2-(methylamino-d3)-1-butanone Hydrochloride
2-(Methylamino-d3)-3',4'-(methylenedioxy)butyrophenone Hydrochloride
CAS Number
1231710-63-6
MDL Number
MFCD18910751
PubChem SID
162251740
PubChem CID
71312549

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71312549 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.15002  H Acceptors
H Donor LogD (pH = 5.5) -0.77145964 
LogD (pH = 7.4) 0.9622527  Log P 1.753864 
Molar Refractivity 59.3799 cm3 Polarizability 23.580482 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
216-220°C (dec.) expand Show data source
Mass Shift
M+3 expand Show data source
Storage Condition
Controlled Substance, -20°C Freezer expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.5% (HPLC) expand Show data source
Grade
analytical standard, for drug analysis expand Show data source
Certificate of Analysis
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C12D3H12NO3 · HCl expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M286892 external link
A labelled blocking agent for central nervous system.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Meatherall, R., et al.: J. Anal. Toxicol., 27, 313 (2003)
  • • Tancer, M., et al.: Drug Alcohol Depend., 65, 97 (2003)
  • • Pichini, S., et al.: J. Pharm. Biomed. Anal., 47, 335 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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