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772312-49-9 molecular structure
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2-[(diethylcarbamoyl)oxy]acetic acid

ChemBase ID: 51172
Molecular Formular: C7H13NO4
Molecular Mass: 175.18242
Monoisotopic Mass: 175.0844579
SMILES and InChIs

SMILES:
C(=O)(OCC(=O)O)N(CC)CC
Canonical SMILES:
CCN(C(=O)OCC(=O)O)CC
InChI:
InChI=1S/C7H13NO4/c1-3-8(4-2)7(11)12-5-6(9)10/h3-5H2,1-2H3,(H,9,10)
InChIKey:
ZAEQQPHMGPJPHJ-UHFFFAOYSA-N

Cite this record

CBID:51172 http://www.chembase.cn/molecule-51172.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(diethylcarbamoyl)oxy]acetic acid
IUPAC Traditional name
[(diethylcarbamoyl)oxy]acetic acid
Synonyms
2-(Diethylcarbamoyl)acetic acid
CAS Number
772312-49-9
MDL Number
MFCD16090030
PubChem SID
162055935
PubChem CID
19735931

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19735931 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.951543  H Acceptors
H Donor LogD (pH = 5.5) -1.3281025 
LogD (pH = 7.4) -2.9582467  Log P 0.22795416 
Molar Refractivity 41.4647 cm3 Polarizability 16.180851 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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