Basic information
- CAS
2030-53-7- Standard SMILES
CN1CCc2cc3c(c4c2[C@@H]1Cc1ccccc1-4)OCO3- InChIKey
JCTYWRARKVGOBK-AWEZNQCLSA-N- Molecular formula
- C18H17NO2
- Average molar mass
- 279.3 g/mol
- Monoisotopic mass
- 279.12592879
Overview
aporeine has been reported in Papaver rhoeas, Papaver dubium, and other organisms with data available.
Names & identifiers
- Preferred name
- Aporeine
- IUPAC
- (12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
- English name
- [7aS,(+)]-6,7,7a,8-Tetrahydro-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline
- Molecular formula
- C18H17NO2
- Molecular weight
- 279.33
Names & synonyms
aporeineAporrheine(+)-RoemerineApo-rheineD-IsoremerineD-RemerineAporeine [MI](+)-AporheineS-(+)-Roemerine2030-53-71,2-MethylenedioxyaporphineUNII-9C0X3XW6QA
Show more names
Isoremerine(+)-Aporrheine(+)-Isoremerine(7aS)-7-Methyl-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline
(12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene(7aS)-6,7,7a,8-Tetrahydro-7-methyl-5H-benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline(12S)-11-methyl-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14,16,18-hexaeneRoemerine, (S)-isomerRefChem:113493JCTYWRARKVGOBK-AWEZNQCLSA-NJCTYWRARKVGOBK-CQSZACIVSA-NAporheine
Database identifiers
- CAS
2030-53-7- PubChem CID
- 800239
- ChEMBL
CHEMBL2365576- UNII
- 9C0X3XW6QA
- Nikkaji
- J1.264.142G
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 21.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 414
Physicochemical properties
- Melting point
- 102 ° · 102°
- alpha
- 22 · D22 +80° (c = 0.50 in ethanol)
- Boiling point
- 424 · 424.0±34.0 °C(Predicted)
- Density
- 1.269 · 1.269±0.06 g/cm3(Predicted)
- pka
- 6.1 · 6.1(at 25℃)
- FDA UNII
- 9 C0X3XW6QA · 9C0X3XW6QA
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H314
- Precautionary statements
- 501 · P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- Hazard statements
- H302-H314
- Precautionary statements
- P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405
Chemistry & industry
Applications
UsesAporrheine can be used for topical delivery against skin cancer, and cardioprotective potential on doxorubicin induced cardiotoxicity in rats. It can also be used for alkaloid and terpenoid compounds isolated compounds to treat various infections.
Suppliers22 total
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
ALB Technology Limited702-983-3769 · [email protected]
武汉天植生物技术有限公司18607101326 15172504745 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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