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4791-22-4 molecular structure
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1-(2-chloroacetyl)-3-methylurea

ChemBase ID: 231535
Molecular Formular: C4H7ClN2O2
Molecular Mass: 150.56358
Monoisotopic Mass: 150.01960515
SMILES and InChIs

SMILES:
N(C(=O)NC)C(=O)CCl
Canonical SMILES:
ClCC(=O)NC(=O)NC
InChI:
InChI=1S/C4H7ClN2O2/c1-6-4(9)7-3(8)2-5/h2H2,1H3,(H2,6,7,8,9)
InChIKey:
HZVMNAXEPPKXLS-UHFFFAOYSA-N

Cite this record

CBID:231535 http://www.chembase.cn/molecule-231535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chloroacetyl)-3-methylurea
IUPAC Traditional name
1-(2-chloroacetyl)-3-methylurea
Synonyms
1-(2-Chloro-acetyl)-3-methyl-urea
CAS Number
4791-22-4
MDL Number
MFCD03970018
PubChem SID
164287445
PubChem CID
2402156

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-05374 external link Add to cart Please log in.
Data Source Data ID
PubChem 2402156 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.499167  H Acceptors
H Donor LogD (pH = 5.5) -0.61421 
LogD (pH = 7.4) -0.61454725  Log P -0.61420566 
Molar Refractivity 32.3584 cm3 Polarizability 12.553936 Å3
Polar Surface Area 58.2 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)
-0.015 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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