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15341-68-1 molecular structure
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5-(hydroxymethyl)-2-methylfuran-3-carboxylic acid

ChemBase ID: 252136
Molecular Formular: C7H8O4
Molecular Mass: 156.13602
Monoisotopic Mass: 156.04225874
SMILES and InChIs

SMILES:
c1(c(oc(c1)CO)C)C(=O)O
Canonical SMILES:
OCc1oc(c(c1)C(=O)O)C
InChI:
InChI=1S/C7H8O4/c1-4-6(7(9)10)2-5(3-8)11-4/h2,8H,3H2,1H3,(H,9,10)
InChIKey:
CUGVJULTCGYVRR-UHFFFAOYSA-N

Cite this record

CBID:252136 http://www.chembase.cn/molecule-252136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(hydroxymethyl)-2-methylfuran-3-carboxylic acid
IUPAC Traditional name
5-(hydroxymethyl)-2-methylfuran-3-carboxylic acid
Synonyms
5-(hydroxymethyl)-2-methyl-3-furoic acid
CAS Number
15341-68-1
MDL Number
MFCD08239621
PubChem SID
164308046
PubChem CID
9167334

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-24137 external link Add to cart Please log in.
Data Source Data ID
PubChem 9167334 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1269426  H Acceptors
H Donor LogD (pH = 5.5) -1.2647686 
LogD (pH = 7.4) -2.9585226  Log P 0.123286925 
Molar Refractivity 37.6707 cm3 Polarizability 13.892862 Å3
Polar Surface Area 70.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
148 - 150°C expand Show data source
Hydrophobicity(logP)
0.222 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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