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447413-31-2 molecular structure
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5-{[(5-methylfuran-3-yl)formamido]methyl}furan-3-carboxylic acid

ChemBase ID: 13057
Molecular Formular: C12H11NO5
Molecular Mass: 249.21944
Monoisotopic Mass: 249.06372246
SMILES and InChIs

SMILES:
c1(cc(oc1)CNC(=O)c1cc(oc1)C)C(=O)O
Canonical SMILES:
Cc1occ(c1)C(=O)NCc1occ(c1)C(=O)O
InChI:
InChI=1S/C12H11NO5/c1-7-2-8(5-17-7)11(14)13-4-10-3-9(6-18-10)12(15)16/h2-3,5-6H,4H2,1H3,(H,13,14)(H,15,16)
InChIKey:
MXGIEFDUWOIXES-UHFFFAOYSA-N

Cite this record

CBID:13057 http://www.chembase.cn/molecule-13057.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{[(5-methylfuran-3-yl)formamido]methyl}furan-3-carboxylic acid
IUPAC Traditional name
5-{[(5-methylfuran-3-yl)formamido]methyl}furan-3-carboxylic acid
Synonyms
5-{[(5-Methyl-furan-3-carbonyl)-amino]-methyl}-furan-3-carboxylic acid
CAS Number
447413-31-2
MDL Number
MFCD02906329
PubChem SID
160976364
PubChem CID
573327

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 573327 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3049603  H Acceptors
H Donor LogD (pH = 5.5) -0.39023057 
LogD (pH = 7.4) -2.1297052  Log P 0.8296717 
Molar Refractivity 61.9559 cm3 Polarizability 22.601871 Å3
Polar Surface Area 92.68 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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