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3804-70-4 molecular structure
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8-(2-hydroxypropan-2-yl)-2H,8H,9H-furo[2,3-h]chromen-2-one

ChemBase ID: 164947
Molecular Formular: C14H14O4
Molecular Mass: 246.25856
Monoisotopic Mass: 246.08920893
SMILES and InChIs

SMILES:
o1c2c(ccc1=O)ccc1c2CC(O1)C(O)(C)C
Canonical SMILES:
O=c1ccc2c(o1)c1CC(Oc1cc2)C(O)(C)C
InChI:
InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3
InChIKey:
YRAQEMCYCSSHJG-UHFFFAOYSA-N

Cite this record

CBID:164947 http://www.chembase.cn/molecule-164947.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-(2-hydroxypropan-2-yl)-2H,8H,9H-furo[2,3-h]chromen-2-one
IUPAC Traditional name
(+-)-columbianetin
Synonyms
(8S)-8,9-Dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]-1-benzopyran-2-one
(S)-8,9-Dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]-1-benzopyran-2-one
Columbianetin
(+)-Columbianetin
CAS Number
3804-70-4
PubChem SID
162259081
PubChem CID
150888

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C642500 external link Add to cart
PubChem 150888 external link
Data Source Data ID Price
TRC
C642500 external link Add to cart Please log in.
Data Source Data ID
PubChem 150888 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.29667  H Acceptors
H Donor LogD (pH = 5.5) 1.7323936 
LogD (pH = 7.4) 1.7323935  Log P 1.7323936 
Molar Refractivity 66.3409 cm3 Polarizability 25.41187 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C642500 external link
Columbianetin inhibited expression of COX-2. It may be helpful in regulating mast cell-mediated allergic inflammatory responses. An anti-inflammatory agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ng, T., et al.: Life Sci., 66, 709 (2000)
  • • Gurish, M., et al.: J. Exp. Med., 194, F1 (2000)
  • • Hougee, S., et al.: Biochem. Pharmacol., 69, 241 (2000)
  • • Kang, S., et al.: Arch. Pharm. Res., 30, 1368 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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