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717-14-6 molecular structure
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[(E)-[1-(4-methoxyphenyl)ethylidene]amino]urea

ChemBase ID: 41069
Molecular Formular: C10H13N3O2
Molecular Mass: 207.22912
Monoisotopic Mass: 207.10077667
SMILES and InChIs

SMILES:
N(=C(\c1ccc(cc1)OC)/C)/NC(=O)N
Canonical SMILES:
COc1ccc(cc1)/C(=N/NC(=O)N)/C
InChI:
InChI=1S/C10H13N3O2/c1-7(12-13-10(11)14)8-3-5-9(15-2)6-4-8/h3-6H,1-2H3,(H3,11,13,14)/b12-7+
InChIKey:
BDWNPKPUKNYIOF-KPKJPENVSA-N

Cite this record

CBID:41069 http://www.chembase.cn/molecule-41069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(E)-[1-(4-methoxyphenyl)ethylidene]amino]urea
IUPAC Traditional name
(E)-[1-(4-methoxyphenyl)ethylidene]aminourea
Synonyms
2-[1-(4-Methoxyphenyl)ethylidene]-1-hydrazinecarboxamide
CAS Number
717-14-6
MDL Number
MFCD01017501
PubChem SID
162045832
PubChem CID
5465094

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5465094 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.826962  H Acceptors
H Donor LogD (pH = 5.5) 0.46284798 
LogD (pH = 7.4) 0.46287382  Log P 0.4628887 
Molar Refractivity 56.5237 cm3 Polarizability 21.44505 Å3
Polar Surface Area 76.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
200 - 202 °C expand Show data source
200-202°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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