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959241-06-6 molecular structure
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[(2,3-dimethylphenyl)carbamoyl]formic acid

ChemBase ID: 37675
Molecular Formular: C10H11NO3
Molecular Mass: 193.19924
Monoisotopic Mass: 193.07389322
SMILES and InChIs

SMILES:
C(=O)(Nc1c(c(ccc1)C)C)C(=O)O
Canonical SMILES:
Cc1c(NC(=O)C(=O)O)cccc1C
InChI:
InChI=1S/C10H11NO3/c1-6-4-3-5-8(7(6)2)11-9(12)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)
InChIKey:
XMVLYJCDWHLCGZ-UHFFFAOYSA-N

Cite this record

CBID:37675 http://www.chembase.cn/molecule-37675.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2,3-dimethylphenyl)carbamoyl]formic acid
IUPAC Traditional name
[(2,3-dimethylphenyl)carbamoyl]formic acid
Synonyms
[(2,3-Dimethylphenyl)amino](oxo)acetic acid
CAS Number
959241-06-6
MDL Number
MFCD09864574
PubChem SID
161000982
PubChem CID
25220597

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25220597 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.047338  H Acceptors
H Donor LogD (pH = 5.5) -0.2249603 
LogD (pH = 7.4) -1.2717403  Log P 2.1973932 
Molar Refractivity 52.7983 cm3 Polarizability 19.283731 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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