1-(7,8-Dihydro-6,7-dimethyl-8-(3,4,5-trimethoxyphenyl)-6H-1,3-dioxolo(4,5-g)(1)benzopyran-6-yl)pyrrolidine

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Basic information

CAS: 116409-20-2
Standard SMILES: COc1cc(C2c3cc4c(cc3OC(C)(N3CCCC3)C2C)OCO4)cc(OC)c1OC
InChIKey: SMDGYUXIZWCCHF-UHFFFAOYSA-N
Molecular formula: C25H31NO6
Average molar mass: 441.5 g/mol
Monoisotopic mass: 441.21513771

Names & identifiers

Preferred name: 1-(7,8-Dihydro-6,7-dimethyl-8-(3,4,5-trimethoxyphenyl)-6H-1,3-dioxolo(4,5-g)(1)benzopyran-6-yl)pyrrolidine
IUPAC: 1-[6,7-dimethyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidine

Names & synonyms

MLS002701869116409-20-21-[6,7-dimethyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-yl]pyrrolidineNSC371010Neuro_0002091-(7,8-Dihydro-6,7-dimethyl-8-(3,4,5-trimethoxyphenyl)-6H-1,3-dioxolo(4,5-g)(1)benzopyran-6-yl)pyrrolidineCHEMBL1699663SCHEMBL19419841DTXSID80922054AKOS024419435NSC-371010NCI60_003418

Show more names

Pyrrolidine, 1-(7,8-dihydro-6,7-dimethyl-8-(3,4,5-trimethoxyphenyl)-6H-1,3-dioxolo(4,5-g)(1)benzopyran-6-yl)-SMR001565459ST512415851-(6,7-DI-ME-8-(3,4,5-TRI-MEO-PH)-6H-(1,3)DIOXOLO(4,5-G)CHROMEN-YL)-PYRROLIDINE1-[6,7-Dimethyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-6-yl]pyrrolidine6H-1,5-g][1]benzopyran, 7,8-dihydro-6,7- dimethyl-8-(3,4,5-trimethoxyphenyl)-6-(1H-pyrrole-1-yl)-

Database identifiers

CAS: 116409-20-2
PubChem CID: 146609
DTXSID: DTXSID80922054
ChEMBL: CHEMBL1699663
EC Number: 148-528-1

Properties

Computed structural properties

XLogP: 4.8
Topological polar surface area: 58.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 32
Formal charge: 0
Complexity: 630

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 · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Related reactions

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Compound notes

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