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59721-16-3 molecular structure
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(dimethylcarbamoyl)methyl 2-(4-hydroxyphenyl)acetate

ChemBase ID: 170140
Molecular Formular: C12H15NO4
Molecular Mass: 237.2518
Monoisotopic Mass: 237.10010797
SMILES and InChIs

SMILES:
c1c(ccc(c1)CC(=O)OCC(=O)N(C)C)O
Canonical SMILES:
CN(C(=O)COC(=O)Cc1ccc(cc1)O)C
InChI:
InChI=1S/C12H15NO4/c1-13(2)11(15)8-17-12(16)7-9-3-5-10(14)6-4-9/h3-6,14H,7-8H2,1-2H3
InChIKey:
QFOYXHSRNCTJOV-UHFFFAOYSA-N

Cite this record

CBID:170140 http://www.chembase.cn/molecule-170140.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(dimethylcarbamoyl)methyl 2-(4-hydroxyphenyl)acetate
IUPAC Traditional name
(dimethylcarbamoyl)methyl 2-(4-hydroxyphenyl)acetate
Synonyms
4-Hydroxy Benzeneacetic Acid 2-(Dimethylamino)-2-oxoethyl Ester
CAS Number
59721-16-3
PubChem SID
164226050
PubChem CID
10857477

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H807800 external link Add to cart
PubChem 10857477 external link
Data Source Data ID Price
TRC
H807800 external link Add to cart Please log in.
Data Source Data ID
PubChem 10857477 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.496424  H Acceptors
H Donor LogD (pH = 5.5) 0.57167214 
LogD (pH = 7.4) 0.56827146  Log P 0.57171565 
Molar Refractivity 61.8158 cm3 Polarizability 23.991898 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H807800 external link
Impurity of Camostat (C150300).

REFERENCES

REFERENCES

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  • • Bodor, N., et al.: Pharm. Res., 3, 120 (1984)
  • • Han, L., et al.: Biochem., 46, 1432 (1984)
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PATENTS

PATENTS

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INTERNET

INTERNET

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