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105310-73-4 molecular structure
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(1S,2R)-2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-N-ethyl-1-phenylcyclopropane-1-carboxamide

ChemBase ID: 166232
Molecular Formular: C21H20N2O3
Molecular Mass: 348.3951
Monoisotopic Mass: 348.14739251
SMILES and InChIs

SMILES:
c1c(cccc1)[C@@]1(C[C@H]1CN1C(=O)c2ccccc2C1=O)C(=O)NCC
Canonical SMILES:
CCNC(=O)[C@]1(C[C@H]1CN1C(=O)c2c(C1=O)cccc2)c1ccccc1
InChI:
InChI=1S/C21H20N2O3/c1-2-22-20(26)21(14-8-4-3-5-9-14)12-15(21)13-23-18(24)16-10-6-7-11-17(16)19(23)25/h3-11,15H,2,12-13H2,1H3,(H,22,26)/t15-,21+/m0/s1
InChIKey:
KXPNXMHTVGJNIW-YCRPNKLZSA-N

Cite this record

CBID:166232 http://www.chembase.cn/molecule-166232.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R)-2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-N-ethyl-1-phenylcyclopropane-1-carboxamide
IUPAC Traditional name
(1S,2R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-N-ethyl-1-phenylcyclopropane-1-carboxamide
Synonyms
cis-2-[(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-N-ethyl-1-phenylcyclopropanecarboxamide
rac-N-Desethyl-N'-phthalimido Milnacipran
CAS Number
105310-73-4
PubChem SID
162260365
PubChem CID
71315638

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D289410 external link Add to cart
PubChem 71315638 external link
Data Source Data ID Price
TRC
D289410 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315638 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.153519  H Acceptors
H Donor LogD (pH = 5.5) 2.3837805 
LogD (pH = 7.4) 2.3837805  Log P 2.3837805 
Molar Refractivity 98.4569 cm3 Polarizability 37.092804 Å3
Polar Surface Area 66.48 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 - D289410 external link
N-Desethyl-N’-phthalimido Milnacipran is an impurity of Milnacipran (M344600) as potential antidepressant.

REFERENCES

REFERENCES

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  • • Bonnaud, B., et al.: J. Med. Chem., 30, 318 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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