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21492-80-8 molecular structure
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(4-aminophenyl)urea

ChemBase ID: 253747
Molecular Formular: C7H9N3O
Molecular Mass: 151.16586
Monoisotopic Mass: 151.07456192
SMILES and InChIs

SMILES:
C(=O)(Nc1ccc(N)cc1)N
Canonical SMILES:
NC(=O)Nc1ccc(cc1)N
InChI:
InChI=1S/C7H9N3O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,8H2,(H3,9,10,11)
InChIKey:
XVCKCCODMHCXJD-UHFFFAOYSA-N

Cite this record

CBID:253747 http://www.chembase.cn/molecule-253747.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-aminophenyl)urea
IUPAC Traditional name
4-aminophenylurea
Synonyms
N-(4-aminophenyl)urea
CAS Number
21492-80-8
MDL Number
MFCD09047111
PubChem SID
164309657
PubChem CID
408346

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-27704 external link Add to cart Please log in.
Data Source Data ID
PubChem 408346 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.440905  H Acceptors
H Donor LogD (pH = 5.5) 0.037672576 
LogD (pH = 7.4) 0.04834687  Log P 0.048484694 
Molar Refractivity 44.2981 cm3 Polarizability 15.65012 Å3
Polar Surface Area 81.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
155 - 157°C expand Show data source
Hydrophobicity(logP)
-0.382 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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