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406190-09-8 molecular structure
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[(2-methylphenyl)carbamoyl]formic acid

ChemBase ID: 37698
Molecular Formular: C9H9NO3
Molecular Mass: 179.17266
Monoisotopic Mass: 179.05824315
SMILES and InChIs

SMILES:
C(=O)(Nc1c(C)cccc1)C(=O)O
Canonical SMILES:
OC(=O)C(=O)Nc1ccccc1C
InChI:
InChI=1S/C9H9NO3/c1-6-4-2-3-5-7(6)10-8(11)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKey:
PORKFZUSLXVORE-UHFFFAOYSA-N

Cite this record

CBID:37698 http://www.chembase.cn/molecule-37698.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2-methylphenyl)carbamoyl]formic acid
IUPAC Traditional name
[(2-methylphenyl)carbamoyl]formic acid
Synonyms
[(2-Methylphenyl)amino](oxo)acetic acid
CAS Number
406190-09-8
MDL Number
MFCD01001244
PubChem SID
161001005
PubChem CID
458714

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 458714 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.910542  H Acceptors
H Donor LogD (pH = 5.5) -0.8635704 
LogD (pH = 7.4) -1.8007805  Log P 1.6839718 
Molar Refractivity 47.7571 cm3 Polarizability 17.52826 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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