Coumarins
Isocoumarin
异薰草素
PHY-NP-16572 · Natural product research catalog
| Catalog number | PHY-NP-16572 |
|---|---|
| CAS number | 491-31-6 |
| Molecular formula | C9H6O2 |
| Molecular weight | 146.145 g/mol |
| Chemical class | Coumarins |
| Main reported source | Senecio gilliesianus |
| Purity / assay | Min. 98% Other purity specifications available on inquiry. |
Chemical structure
Select a pack size
| Pack | Price (USD) | Availability | Lead time |
|---|---|---|---|
| 5 mg | Request quote | To be confirmed | Confirm in quotation |
| 10 mg | Request quote | To be confirmed | Confirm in quotation |
| 20 mg | Request quote | To be confirmed | Confirm in quotation |
| 50 mg | Request quote | To be confirmed | Confirm in quotation |
| 100 mg | Request quote | To be confirmed | Confirm in quotation |
Final specifications and availability are confirmed in your quotation. No purchase or reservation is made here.
Larger pack sizes available — Request a quote
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Product information
Isocoumarin is listed in the Coumarins section of the Phytide Bio research catalog. Standard pack sizes are 5, 10, 20, 50 and 100 mg.
For research use only. Not for human or veterinary use, diagnosis or treatment.
Names & identifiers
| IUPAC name | isochromen-1-one |
|---|---|
| SMILES | C1=CC=C2C(=C1)C=COC2=O |
| InChIKey | IQZZFVDIZRWADY-UHFFFAOYSA-N |
| Subclass / scaffold | Isocoumarins |
| PubChem CID | 68108 |
Computed properties
| Exact mass (Da) | 146.0368 | Predicted LogP | 1.793 |
|---|---|---|---|
| Predicted TPSA (Ų) | 30.21 | H-bond donors | 0 |
| H-bond acceptors | 2 | Rotatable bonds | 0 |
Calculated values from the supplied dataset; not measured batch specifications.
View additional properties & classification
| Ring count | 2 |
|---|---|
| Aromatic rings | 2 |
| Fraction Csp³ | 0.0 |
| Synthetic accessibility score | 1.9 |
| QED score | 0.567 |
| Lipinski rule violations | 0 |
| NPClassifier pathway | Shikimates and Phenylpropanoids |
| NPClassifier superclass | Coumarins |
| NPClassifier class | Isocoumarins |
| Parent SMILES | O=c1occc2ccccc12 |
| Parent formula | C9H6O2 |
| Parent molecular weight | 146.145 |
| Specified stereocenters | 0 |
| Unspecified stereocenters | 0 |
Reported natural occurrence
| Main reported source | Senecio gilliesianus |
|---|---|
| Reported source families | Asteraceae; Streptomycetaceae; Fabaceae |
Reported natural occurrence does not establish the manufacturing origin of the supplied material.
View occurrence records & references
| LOTUS / Wikidata species | Senecio gilliesianus[1]; Tessmannia densiflora[1] |
|---|---|
| All reported source families | Asteraceae[1]; Streptomycetaceae[1]; Fabaceae[1] |
| Genus / family records | Streptomyces[1] |
| LOTUS species records | 2 |
| LOTUS reference records | 3 |
| COCONUT occurrence records | Colchicum decaisnei; Haldina cordifolia; Senecio gilliesianus; Streptomyces; Streptomyces CMU-MH021; Tessmannia densiflora |
| COCONUT organism records | 6 |
| COCONUT identifier | CNP0123677.0 |
Records are inherited from the supplied dataset and are not independently verified. Taxonomic names may include synonyms.
Documents & specifications
| Certificate of analysis (COA) | Batch-specific COA available on request; no PDF published yet |
|---|---|
| Safety data sheet (SDS) | Not yet published |
| Storage / solubility | Product-specific conditions to be confirmed |
| Shipping | Confirmed with the quotation |
Request applicable documentation and handling information before ordering or use.
