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153842-00-3 molecular structure
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methyl 2-(2-chloroacetamido)propanoate

ChemBase ID: 164086
Molecular Formular: C6H10ClNO3
Molecular Mass: 179.6015
Monoisotopic Mass: 179.03492087
SMILES and InChIs

SMILES:
C(C(=O)NC(C(=O)OC)C)Cl
Canonical SMILES:
ClCC(=O)NC(C(=O)OC)C
InChI:
InChI=1S/C6H10ClNO3/c1-4(6(10)11-2)8-5(9)3-7/h4H,3H2,1-2H3,(H,8,9)
InChIKey:
JWNMQNKURMACSS-UHFFFAOYSA-N

Cite this record

CBID:164086 http://www.chembase.cn/molecule-164086.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(2-chloroacetamido)propanoate
IUPAC Traditional name
methyl 2-(2-chloroacetamido)propanoate
Synonyms
N-(Chloroacetyl)-alanine Methyl Ester
N-(Chloroacetyl)-DL-alanine Methyl Ester
CAS Number
153842-00-3
PubChem SID
162258221
PubChem CID
14260835

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C363380 external link Add to cart
PubChem 14260835 external link
Data Source Data ID Price
TRC
C363380 external link Add to cart Please log in.
Data Source Data ID
PubChem 14260835 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.77333  H Acceptors
H Donor LogD (pH = 5.5) -0.07664735 
LogD (pH = 7.4) -0.07825182  Log P -0.076626845 
Molar Refractivity 39.4634 cm3 Polarizability 15.762293 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Benzene expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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