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4791-26-8 molecular structure
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1-(2-chloroacetyl)-3-propylurea

ChemBase ID: 232246
Molecular Formular: C6H11ClN2O2
Molecular Mass: 178.61674
Monoisotopic Mass: 178.05090528
SMILES and InChIs

SMILES:
N(C(=O)NCCC)C(=O)CCl
Canonical SMILES:
CCCNC(=O)NC(=O)CCl
InChI:
InChI=1S/C6H11ClN2O2/c1-2-3-8-6(11)9-5(10)4-7/h2-4H2,1H3,(H2,8,9,10,11)
InChIKey:
TYZOSFDFABEHHB-UHFFFAOYSA-N

Cite this record

CBID:232246 http://www.chembase.cn/molecule-232246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chloroacetyl)-3-propylurea
IUPAC Traditional name
1-(2-chloroacetyl)-3-propylurea
Synonyms
1-(2-Chloro-acetyl)-3-propyl-urea
CAS Number
4791-26-8
MDL Number
MFCD04608604
PubChem SID
164288156
PubChem CID
2447349

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06452 external link Add to cart Please log in.
Data Source Data ID
PubChem 2447349 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.4930725  H Acceptors
H Donor LogD (pH = 5.5) 0.2651203 
LogD (pH = 7.4) 0.2647783  Log P 0.26512468 
Molar Refractivity 41.631 cm3 Polarizability 16.164495 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
119 - 121°C expand Show data source
Hydrophobicity(logP)
1.043 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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