Basic information
- CAS
776-86-3- Standard SMILES
COc1cc2oc(=O)ccc2cc1O- InChIKey
SYTYLPHCLSSCOJ-UHFFFAOYSA-N- Molecular formula
- C10H8O4
- Average molar mass
- 192.17 g/mol
- Monoisotopic mass
- 192.04225874
Overview
Isoscopoletin is a hydroxycoumarin that is esculetin in which the hydroxy group at position 7 is replaced by a methoxy group. It is the major primary metabolite of scoparone. It has a role as a plant metabolite. It is an aromatic ether and a hydroxycoumarin. It is functionally related to an esculetin.
Names & identifiers
- Preferred name
- Isoscopoletin
- IUPAC
- 6-hydroxy-7-methoxychromen-2-one
- English name
- 6-HYDROXY-7-METHOXYCOUMARIN
- Molecular formula
- C10H8O4
- Molecular weight
- 192.17
Names & synonyms
Isoscopoletin776-86-36-Hydroxy-7-methoxycoumarin7-Methoxyesculetin6-hydroxy-7-methoxychromen-2-oneCHEBI:81484DTXSID40228266RefChem:149962DTXCID60150757212-282-46-hydroxy-7-methoxy-2H-chromen-2-one2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-
Show more names
ISOSCOPOLETINEIsoscopolamine6-O-Demethylscoparoneesculetin 7-methyl ether6-HYDROXY-7-METHYLCOUMARIN7-METHOXY-6-HYDROXYCOUMARIN6-hudroxy-7-methoxycoumarin
6-hydroxy-7-methoxy-chromen-2-one6-Hydroxy-7-methoxy-2-benzopyroneEINECS 212-282-4MFCD00016976Esculetin, 7-methyl etherCHEMBL390320SCHEMBL27908876-Hydroxy-7-methoxy-2H-1-benzopyran-2-one
Database identifiers
- CAS
776-86-3- PubChem CID
- 69894
- DTXSID
DTXSID40228266- ChEMBL
CHEMBL390320
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 261
Physicochemical properties
- Melting point
- 206 · 206-208°C
- Boiling point
- 413.5 · 413.5±45.0 °C(Predicted)
- Density
- 1.37 g/cm3 · 1.37 g/cm3
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- DMSO: soluble
- pka
- 8.94 · 8.94±0.20(Predicted)
- form
- Solid
- color
- Pale Beige to Light Beige
- InChI
- 1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3
- InChIKey
- SYTYLPHCLSSCOJ-UHFFFAOYSA-N
- SMILES
- COc1cc2OC(=O)C=Cc2cc1O
- LogP
- 0.83 · 0.830 (est)
- CAS DataBase Reference
- 776 · 776-86-3
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- F
- 8
- wgk
- 3
- hs_code
- 29322090
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25-36-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Chemistry & industry
Applications
DescriptionIsoscopolamine is an antiasthmatic drug, which has the effect of relaxing smooth muscle and antihistamine. It can be used clinically in patients with chronic bronchitis and bronchial asthma.
UsesIsoscopolamine has anti-inflammatory, antioxidant, improving myocardial ischemia, anti-arrhythmic effects.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
成都曼思特生物科技有限公司18010516991 · [email protected]
南京普怡生物科技有限公司13814510036 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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