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1141-23-7 molecular structure
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4-carbamoyl-3-(4-chlorophenyl)butanoic acid

ChemBase ID: 288276
Molecular Formular: C11H12ClNO3
Molecular Mass: 241.67088
Monoisotopic Mass: 241.05057093
SMILES and InChIs

SMILES:
NC(=O)CC(CC(=O)O)c1ccc(Cl)cc1
Canonical SMILES:
NC(=O)CC(c1ccc(cc1)Cl)CC(=O)O
InChI:
InChI=1S/C11H12ClNO3/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H2,13,14)(H,15,16)
InChIKey:
NLCJVRPOYTZTMS-UHFFFAOYSA-N

Cite this record

CBID:288276 http://www.chembase.cn/molecule-288276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-carbamoyl-3-(4-chlorophenyl)butanoic acid
IUPAC Traditional name
4-carbamoyl-3-(4-chlorophenyl)butanoic acid
Synonyms
5-Amino-3-(4-chlorophenyl)-5-oxopentanoic acid
3-(4-Chlorophenyl)glutaramic acid
3-(4-氯苯基)戊二酰胺酸
CAS Number
1141-23-7
EC Number
000-000-0
MDL Number
MFCD00190251
Beilstein Number
2460842
PubChem SID
180673807
PubChem CID
4685477

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4685477 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.099467  H Acceptors
H Donor LogD (pH = 5.5) -0.15024158 
LogD (pH = 7.4) -1.8352638  Log P 1.2640108 
Molar Refractivity 59.4086 cm3 Polarizability 23.19376 Å3
Polar Surface Area 80.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
168-170°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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