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121933-76-4 molecular structure
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3-hydroxy-1-(phenylamino)urea

ChemBase ID: 41473
Molecular Formular: C7H9N3O2
Molecular Mass: 167.16526
Monoisotopic Mass: 167.06947654
SMILES and InChIs

SMILES:
C(=O)(NNc1ccccc1)NO
Canonical SMILES:
ONC(=O)NNc1ccccc1
InChI:
InChI=1S/C7H9N3O2/c11-7(10-12)9-8-6-4-2-1-3-5-6/h1-5,8,12H,(H2,9,10,11)
InChIKey:
CGKLKQXBEOQILJ-UHFFFAOYSA-N

Cite this record

CBID:41473 http://www.chembase.cn/molecule-41473.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-1-(phenylamino)urea
IUPAC Traditional name
3-hydroxy-1-(phenylamino)urea
Synonyms
N-Hydroxy-2-phenyl-1-hydrazinecarboxamide
CAS Number
121933-76-4
MDL Number
MFCD03791220
PubChem SID
162046236
PubChem CID
2763972

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763972 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.910108  H Acceptors
H Donor LogD (pH = 5.5) 0.73517084 
LogD (pH = 7.4) 0.73386806  Log P 0.7351875 
Molar Refractivity 44.5878 cm3 Polarizability 16.317886 Å3
Polar Surface Area 73.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
156 - 158 °C expand Show data source
156-158°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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