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MFCD12173474 molecular structure
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4-(diethylcarbamoyl)benzoic acid

ChemBase ID: 270562
Molecular Formular: C12H15NO3
Molecular Mass: 221.2524
Monoisotopic Mass: 221.10519335
SMILES and InChIs

SMILES:
C(=O)(c1ccc(C(=O)O)cc1)N(CC)CC
Canonical SMILES:
CCN(C(=O)c1ccc(cc1)C(=O)O)CC
InChI:
InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16)
InChIKey:
DGZGEKOOJZWDQO-UHFFFAOYSA-N

Cite this record

CBID:270562 http://www.chembase.cn/molecule-270562.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(diethylcarbamoyl)benzoic acid
IUPAC Traditional name
4-(diethylcarbamoyl)benzoic acid
Synonyms
4-(diethylcarbamoyl)benzoic acid
MDL Number
MFCD12173474
PubChem SID
164326472
PubChem CID
12553499

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69510 external link Add to cart Please log in.
Data Source Data ID
PubChem 12553499 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.740544  H Acceptors
H Donor LogD (pH = 5.5) -0.11723844 
LogD (pH = 7.4) -1.6462624  Log P 1.6424371 
Molar Refractivity 61.6832 cm3 Polarizability 22.870264 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
157 - 159°C expand Show data source
Hydrophobicity(logP)
1.673 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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