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91933-54-9 molecular structure
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[(5-methyl-1,2-oxazol-3-yl)carbamoyl]formic acid

ChemBase ID: 37701
Molecular Formular: C6H6N2O4
Molecular Mass: 170.12284
Monoisotopic Mass: 170.03275668
SMILES and InChIs

SMILES:
c1(noc(c1)C)NC(=O)C(=O)O
Canonical SMILES:
Cc1cc(no1)NC(=O)C(=O)O
InChI:
InChI=1S/C6H6N2O4/c1-3-2-4(8-12-3)7-5(9)6(10)11/h2H,1H3,(H,10,11)(H,7,8,9)
InChIKey:
YQLZGIZUEZWTTQ-UHFFFAOYSA-N

Cite this record

CBID:37701 http://www.chembase.cn/molecule-37701.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(5-methyl-1,2-oxazol-3-yl)carbamoyl]formic acid
IUPAC Traditional name
[(5-methyl-1,2-oxazol-3-yl)carbamoyl]formic acid
Synonyms
[(5-Methylisoxazol-3-yl)amino](oxo)acetic acid
[(5-methyl-3-isoxazolyl)amino](oxo)acetic acid
CAS Number
91933-54-9
MDL Number
MFCD09971243
PubChem SID
161001008
PubChem CID
13545131

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13545131 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5985894  H Acceptors
H Donor LogD (pH = 5.5) -3.0502336 
LogD (pH = 7.4) -3.1981328  Log P 0.3291146 
Molar Refractivity 39.6211 cm3 Polarizability 13.770174 Å3
Polar Surface Area 92.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.892 expand Show data source
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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