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162103905 molecular structure
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4-[(4-methylphenyl)carbamoyl]butanoic acid

ChemBase ID: 71516
Molecular Formular: C12H15NO3
Molecular Mass: 221.2524
Monoisotopic Mass: 221.10519335
SMILES and InChIs

SMILES:
C(=O)(CCCC(=O)O)Nc1ccc(C)cc1
Canonical SMILES:
O=C(Nc1ccc(cc1)C)CCCC(=O)O
InChI:
InChI=1S/C12H15NO3/c1-9-5-7-10(8-6-9)13-11(14)3-2-4-12(15)16/h5-8H,2-4H2,1H3,(H,13,14)(H,15,16)
InChIKey:
YRPDUMZWXRBNJE-UHFFFAOYSA-N

Cite this record

CBID:71516 http://www.chembase.cn/molecule-71516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4-methylphenyl)carbamoyl]butanoic acid
IUPAC Traditional name
4-[(4-methylphenyl)carbamoyl]butanoic acid
Synonyms
5-[(4-Methylphenyl)amino]-5-oxopentanoic acid
PubChem SID
162103905
PubChem CID
3633180

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077137 external link Add to cart Please log in.
Data Source Data ID
PubChem 3633180 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3159337  H Acceptors
H Donor LogD (pH = 5.5) 0.7841641 
LogD (pH = 7.4) -0.9575267  Log P 1.993809 
Molar Refractivity 61.4565 cm3 Polarizability 23.024193 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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