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162103709 molecular structure
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3-[(3,4-dimethylphenyl)carbamoyl]propanoic acid

ChemBase ID: 71498
Molecular Formular: C12H15NO3
Molecular Mass: 221.2524
Monoisotopic Mass: 221.10519335
SMILES and InChIs

SMILES:
C(=O)(CCC(=O)O)Nc1cc(c(C)cc1)C
Canonical SMILES:
O=C(Nc1ccc(c(c1)C)C)CCC(=O)O
InChI:
InChI=1S/C12H15NO3/c1-8-3-4-10(7-9(8)2)13-11(14)5-6-12(15)16/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKey:
IOPDCIWZBHGMOA-UHFFFAOYSA-N

Cite this record

CBID:71498 http://www.chembase.cn/molecule-71498.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3,4-dimethylphenyl)carbamoyl]propanoic acid
IUPAC Traditional name
3-[(3,4-dimethylphenyl)carbamoyl]propanoic acid
Synonyms
4-[(3,4-Dimethylphenyl)amino]-4-oxobutanoic acid
PubChem SID
162103709
PubChem CID
578337

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
077119 external link Add to cart Please log in.
Data Source Data ID
PubChem 578337 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.274722  H Acceptors
H Donor LogD (pH = 5.5) 0.8144218 
LogD (pH = 7.4) -0.91858995  Log P 2.0626616 
Molar Refractivity 61.8967 cm3 Polarizability 22.94907 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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