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332129-63-2 molecular structure
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2-[4-(3-methylfuran-2-amido)phenyl]acetic acid

ChemBase ID: 10893
Molecular Formular: C14H13NO4
Molecular Mass: 259.25732
Monoisotopic Mass: 259.0844579
SMILES and InChIs

SMILES:
c1c(c(oc1)C(=O)Nc1ccc(cc1)CC(=O)O)C
Canonical SMILES:
OC(=O)Cc1ccc(cc1)NC(=O)c1occc1C
InChI:
InChI=1S/C14H13NO4/c1-9-6-7-19-13(9)14(18)15-11-4-2-10(3-5-11)8-12(16)17/h2-7H,8H2,1H3,(H,15,18)(H,16,17)
InChIKey:
VERAUCCGLBLTGA-UHFFFAOYSA-N

Cite this record

CBID:10893 http://www.chembase.cn/molecule-10893.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(3-methylfuran-2-amido)phenyl]acetic acid
IUPAC Traditional name
[4-(3-methylfuran-2-amido)phenyl]acetic acid
Synonyms
{4-[(3-Methyl-furan-2-carbonyl)amino]-phenyl}-acetic acid
CAS Number
332129-63-2
MDL Number
MFCD00469674
PubChem SID
160974200
PubChem CID
774798

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 774798 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.071801  H Acceptors
H Donor LogD (pH = 5.5) 0.83586466 
LogD (pH = 7.4) -0.8400488  Log P 2.276547 
Molar Refractivity 70.3312 cm3 Polarizability 25.80837 Å3
Polar Surface Area 79.54 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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