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1193779-50-8 molecular structure
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(2E)-but-2-enedioic acid; 2-(tert-butylamino)-1-(3,5-dichlorophenyl)propan-1-one

ChemBase ID: 164115
Molecular Formular: C17H21Cl2NO5
Molecular Mass: 390.25834
Monoisotopic Mass: 389.07967814
SMILES and InChIs

SMILES:
c1c(cc(cc1C(=O)C(NC(C)(C)C)C)Cl)Cl.C(=C\C(=O)O)/C(=O)O
Canonical SMILES:
Clc1cc(Cl)cc(c1)C(=O)C(NC(C)(C)C)C.OC(=O)/C=C/C(=O)O
InChI:
InChI=1S/C13H17Cl2NO.C4H4O4/c1-8(16-13(2,3)4)12(17)9-5-10(14)7-11(15)6-9;5-3(6)1-2-4(7)8/h5-8,16H,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey:
MGHPTSVYSLXGEG-WLHGVMLRSA-N

Cite this record

CBID:164115 http://www.chembase.cn/molecule-164115.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-but-2-enedioic acid; 2-(tert-butylamino)-1-(3,5-dichlorophenyl)propan-1-one
IUPAC Traditional name
2-(tert-butylamino)-1-(3,5-dichlorophenyl)propan-1-one; fumaric acid
Synonyms
1-(3,5-Dichlorophenyl)-2-[(1,1-dimethylethyl)amino]-1-propanone (2E)-2-Butenedioate
5-Chloro Bupropion Fumarate
CAS Number
1193779-50-8
PubChem SID
162258250
PubChem CID
71314698

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C364765 external link Add to cart
PubChem 71314698 external link
Data Source Data ID Price
TRC
C364765 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314698 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.138792  H Acceptors
H Donor LogD (pH = 5.5) 1.3202515 
LogD (pH = 7.4) 3.0527375  Log P 3.8701572 
Molar Refractivity 72.5042 cm3 Polarizability 28.539701 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C364765 external link
A 5-chloro substitued analogue of Buproprion (B689625) used in the preparation of compounds for indirect dopamine agonist pharmacotherapy for treating cocaine, methamphetamine, nicotine, and other drugs of abuse addiction.

REFERENCES

REFERENCES

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  • • Carroll, F.I. et al.: J. Med. Chem., 52, 6768 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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