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50740-38-0 molecular structure
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[(2-ethylphenyl)carbamoyl]formic acid

ChemBase ID: 37684
Molecular Formular: C10H11NO3
Molecular Mass: 193.19924
Monoisotopic Mass: 193.07389322
SMILES and InChIs

SMILES:
C(=O)(Nc1c(CC)cccc1)C(=O)O
Canonical SMILES:
CCc1ccccc1NC(=O)C(=O)O
InChI:
InChI=1S/C10H11NO3/c1-2-7-5-3-4-6-8(7)11-9(12)10(13)14/h3-6H,2H2,1H3,(H,11,12)(H,13,14)
InChIKey:
WDZMNPJDVPTESD-UHFFFAOYSA-N

Cite this record

CBID:37684 http://www.chembase.cn/molecule-37684.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2-ethylphenyl)carbamoyl]formic acid
IUPAC Traditional name
[(2-ethylphenyl)carbamoyl]formic acid
Synonyms
[(2-Ethylphenyl)amino](oxo)acetic acid
CAS Number
50740-38-0
MDL Number
MFCD04045715
PubChem SID
161000991
PubChem CID
4774335

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4774335 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0004828  H Acceptors
H Donor LogD (pH = 5.5) -0.3370064 
LogD (pH = 7.4) -1.346435  Log P 2.1285403 
Molar Refractivity 52.3581 cm3 Polarizability 19.35707 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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