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146698-91-1 molecular structure
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(2Z)-2-cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide

ChemBase ID: 172943
Molecular Formular: C15H17N3O5
Molecular Mass: 319.31258
Monoisotopic Mass: 319.11682066
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)/C=C(\C(=O)N(CC)CC)/C#N)[N+](=O)[O-])O)OC
Canonical SMILES:
CCN(C(=O)/C(=C\c1cc(OC)c(c(c1)[N+](=O)[O-])O)/C#N)CC
InChI:
InChI=1S/C15H17N3O5/c1-4-17(5-2)15(20)11(9-16)6-10-7-12(18(21)22)14(19)13(8-10)23-3/h6-8,19H,4-5H2,1-3H3/b11-6-
InChIKey:
MAZRYCCTAIVEQP-WDZFZDKYSA-N

Cite this record

CBID:172943 http://www.chembase.cn/molecule-172943.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
IUPAC Traditional name
(2Z)-2-cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
Synonyms
2-Cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-propenamide
(E/Z)-Entacapone 3-Methyl Ether
(E/Z)-3-O-Methyl Entacapone
CAS Number
146698-91-1
PubChem SID
164228853
PubChem CID
71207674

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M262490 external link Add to cart
PubChem 71207674 external link
Data Source Data ID Price
TRC
M262490 external link Add to cart Please log in.
Data Source Data ID
PubChem 71207674 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.0246596  H Acceptors
H Donor LogD (pH = 5.5) 1.6685414 
LogD (pH = 7.4) 0.4839922  Log P 1.780718 
Molar Refractivity 84.9951 cm3 Polarizability 31.02339 Å3
Polar Surface Area 119.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M262490 external link
Intermediate in the preparation of Entacapone (E558500).

REFERENCES

REFERENCES

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  • • Wikberg, T., et al.: Drug Metab. Dispos., 21, 81 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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