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24224-08-6 molecular structure
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methyl N-(2-chloropropanoyl)carbamate

ChemBase ID: 250236
Molecular Formular: C5H8ClNO3
Molecular Mass: 165.57492
Monoisotopic Mass: 165.0192708
SMILES and InChIs

SMILES:
N(C(=O)C(Cl)C)C(=O)OC
Canonical SMILES:
COC(=O)NC(=O)C(Cl)C
InChI:
InChI=1S/C5H8ClNO3/c1-3(6)4(8)7-5(9)10-2/h3H,1-2H3,(H,7,8,9)
InChIKey:
IARLQUFRBPPLKE-UHFFFAOYSA-N

Cite this record

CBID:250236 http://www.chembase.cn/molecule-250236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl N-(2-chloropropanoyl)carbamate
IUPAC Traditional name
methyl N-(2-chloropropanoyl)carbamate
Synonyms
methyl 2-chloropropanoylcarbamate
CAS Number
24224-08-6
MDL Number
MFCD07343830
PubChem SID
164306146
PubChem CID
16226730

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-14492 external link Add to cart Please log in.
Data Source Data ID
PubChem 16226730 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.29991  H Acceptors
H Donor LogD (pH = 5.5) 0.67696714 
LogD (pH = 7.4) 0.33595905  Log P 0.68371916 
Molar Refractivity 34.9025 cm3 Polarizability 13.960206 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
87 - 89°C expand Show data source
Hydrophobicity(logP)
-0.326 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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