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107575-59-7 molecular structure
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ethyl (2E)-2-[2-(3-formamido-4-methoxyphenyl)hydrazin-1-ylidene]propanoate

ChemBase ID: 168750
Molecular Formular: C13H17N3O4
Molecular Mass: 279.29178
Monoisotopic Mass: 279.12190604
SMILES and InChIs

SMILES:
c1c(c(ccc1N/N=C(/C(=O)OCC)\C)OC)NC=O
Canonical SMILES:
O=CNc1cc(N/N=C(/C(=O)OCC)\C)ccc1OC
InChI:
InChI=1S/C13H17N3O4/c1-4-20-13(18)9(2)15-16-10-5-6-12(19-3)11(7-10)14-8-17/h5-8,16H,4H2,1-3H3,(H,14,17)/b15-9+
InChIKey:
FCTPJLPLVYPRIA-OQLLNIDSSA-N

Cite this record

CBID:168750 http://www.chembase.cn/molecule-168750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2E)-2-[2-(3-formamido-4-methoxyphenyl)hydrazin-1-ylidene]propanoate
IUPAC Traditional name
ethyl (2E)-2-[2-(3-formamido-4-methoxyphenyl)hydrazin-1-ylidene]propanoate
Synonyms
2-[2-[3-(Formylamino)-4-methoxyphenyl]hydrazinylidene]propanoic Acid Ethyl Ester
Ethyl Pyruvate-3-formylamino-4-methoxyphenylhydrazone
CAS Number
107575-59-7
PubChem SID
162262882
PubChem CID
11022264

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC E925825 external link Add to cart
PubChem 11022264 external link
Data Source Data ID Price
TRC
E925825 external link Add to cart Please log in.
Data Source Data ID
PubChem 11022264 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.087693  H Acceptors
H Donor LogD (pH = 5.5) 1.9481124 
LogD (pH = 7.4) 1.9481051  Log P 1.9481143 
Molar Refractivity 76.0808 cm3 Polarizability 27.78044 Å3
Polar Surface Area 89.02 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
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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