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55441-26-4 molecular structure
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(diethylcarbamoyl)formic acid

ChemBase ID: 59118
Molecular Formular: C6H11NO3
Molecular Mass: 145.15644
Monoisotopic Mass: 145.07389322
SMILES and InChIs

SMILES:
C(=O)(C(=O)O)N(CC)CC
Canonical SMILES:
CCN(C(=O)C(=O)O)CC
InChI:
InChI=1S/C6H11NO3/c1-3-7(4-2)5(8)6(9)10/h3-4H2,1-2H3,(H,9,10)
InChIKey:
DCGDRZCGQSDERQ-UHFFFAOYSA-N

Cite this record

CBID:59118 http://www.chembase.cn/molecule-59118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(diethylcarbamoyl)formic acid
IUPAC Traditional name
(diethylcarbamoyl)formic acid
Synonyms
(Diethylamino)(oxo)acetic acid
CAS Number
55441-26-4
MDL Number
MFCD08726321
PubChem SID
162063881
PubChem CID
4180752

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4180752 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2658439  H Acceptors
H Donor LogD (pH = 5.5) -2.1392694 
LogD (pH = 7.4) -3.3457968  Log P 0.09027386 
Molar Refractivity 35.5514 cm3 Polarizability 13.605074 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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