Cyclocumarol
Completing data — refresh the page later to see the latest
Basic information
- CAS
518-20-7- Standard SMILES
COC1(C)CC(c2ccccc2)c2c(c3ccccc3oc2=O)O1- InChIKey
ZGFASEKBKWVCGP-UHFFFAOYSA-N- Molecular formula
- C20H18O4
- Average molar mass
- 322.4 g/mol
- Monoisotopic mass
- 322.12050906
Overview
Cyclocoumarol is a member of coumarins.
Names & identifiers
- Preferred name
- Cyclocumarol
- IUPAC
- 2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one
- English name
- PYRANOCOUMARIN
- Molecular formula
- C20H18O4
- Molecular weight
- 322.35
Names & synonyms
CyclocoumarolCYCLOCUMAROL518-20-7CumopyranMethanopyranorin2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one725P8AW50MDTXSID60862101methopyranorin2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano(3,2-c)chromen-5-oneRefChem:129432DTXCID10810915
Show more names
bl5CumopyinPyrancoumarinPYRANOCOUMARIN
3,4-Dihydro-2-methoxy-2-methyl-4-phenyl-2H,5H-pyrano-(3,2-c)(1)-benzopyran-5-one208-248-3PyranocumarinCumopyrinAnticoagulans 63Compound 63 linkBL 53,4-Dihydro-2-methoxy-2-methyl-4-phenyl-2H,5H-pyrano(3,2-c)(1)benzopyran-5-one
Database identifiers
- CAS
518-20-7- PubChem CID
- 10606
- DTXSID
DTXSID60862101- ChEMBL
CHEMBL2104144- ChEBI
CHEBI:135368- UNII
- 725P8AW50M
- EC Number
- 208-248-3
- Nikkaji
- J6.581A
Properties
Computed structural propertiesFilling in
- XLogP
- 3.7
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 534
Physicochemical properties
- Melting point
- 166 ° · 166°
- Boiling point
- 488.6 · 488.6±45.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- Merck
- 13 · 13,2746
- BRN
- 290680 · 290680
- FDA UNII
- 725 P8AW50M · 725P8AW50M
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 310 · H310
- Precautionary statements
- 262 · P262-P280-P302+P352+P310-P361+P364
- Hazard Codes
- T+
- Risk Statements
- 27 · 27
- Safety Statements
- 28 · 28-36/37-45
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
- RTECS
- 335200 · UQ0335200
- HazardClass
- 6.1 · 6.1(b)
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
Danger
H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal]
P262, P264, P270, P280, P302+P352, P316, P321, P361+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 1 (100%)
Safety data
- wgk
- 3
- rtecs
- UQ0335200
- ridadr
- 2811
- risk_code
- 27
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T+
- safety_code
- 28-36/37-45
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard statements
- H310
- Precautionary statements
- P262-P280-P302+P352+P310-P361+P364
Chemistry & industry
Applications
UsesPyranocoumarin is useful in studying the antioxidant activity of different types of coumarin compounds via an in-silico model of DPPH.
Additional notes
DefinitionChEBI: Cyclocoumarol is a member of coumarins.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…