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1060817-53-9 molecular structure
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[(3,5-difluorophenyl)carbamoyl]formic acid

ChemBase ID: 37704
Molecular Formular: C8H5F2NO3
Molecular Mass: 201.1270064
Monoisotopic Mass: 201.02374947
SMILES and InChIs

SMILES:
C(=O)(C(=O)O)Nc1cc(cc(c1)F)F
Canonical SMILES:
O=C(C(=O)O)Nc1cc(F)cc(c1)F
InChI:
InChI=1S/C8H5F2NO3/c9-4-1-5(10)3-6(2-4)11-7(12)8(13)14/h1-3H,(H,11,12)(H,13,14)
InChIKey:
MHBVCCASECNRLD-UHFFFAOYSA-N

Cite this record

CBID:37704 http://www.chembase.cn/molecule-37704.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3,5-difluorophenyl)carbamoyl]formic acid
IUPAC Traditional name
[(3,5-difluorophenyl)carbamoyl]formic acid
Synonyms
[(3,5-Difluorophenyl)amino](oxo)acetic acid
CAS Number
1060817-53-9
1122-09-4
MDL Number
MFCD11053976
PubChem SID
161001011
PubChem CID
25220604

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25220604 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9078479  H Acceptors
H Donor LogD (pH = 5.5) -1.8119601 
LogD (pH = 7.4) -2.0690181  Log P 1.4559542 
Molar Refractivity 43.1487 cm3 Polarizability 15.449411 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
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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