Basic information
- CAS
564-36-3- Standard SMILES
CC(C)C1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12- InChIKey
UJYGDMFEEDNVBF-UHFFFAOYSA-N- Molecular formula
- C31H39N5O5
- Average molar mass
- 561.7 g/mol
- Monoisotopic mass
- 561.29511936
Names & identifiers
- Preferred name
- (8alpha)-12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione
- IUPAC
- N-[2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
- English name
- ERGOCORNINE
- Molecular formula
- C31H39N5O5
- Molecular weight
- 561.67
Names & synonyms
NSC407316(8alpha)-12'-Hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trioneErgocornininCHEMBL1972911UJYGDMFEEDNVBF-UHFFFAOYSA-NN-[2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamideNCI60_003880XE180552NS0007975812'-Hydroxy-2',5'-diisopropyl-3',6',18-trioxoergotaman #12'-Hydroxy-2',5'-.alpha.-bis(1-methylethyl)ergotaman-3',6',18-trione(5'.alpha.)-12'-Hydroxy-2',5'-bis(1-methylethyl)ergotaman-3',6',18-trione
Show more names
NSC 407316ergocorninERGOCORNINEErgot CornynERGOCORNINE USP/EP/BPERGOCORNINE >95% DOPAMINE RECEPTOR AGO12'-Hydroxy-2',5'α-diisopropylergotaman-3',6',18-trione12′-Hydroxy-2′,5′-α-bis(1-methyl-ethyl)ergotaman-3′,6′,18-trion12′-Hydroxy-2′,5′-α-bis(1-methyl-ethyl)ergotaman-3′,6′,18-trione
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,170
Physicochemical properties
- Melting point
- 182 · 182-184℃ (decomposition) (methanol )
- alpha
- 20 · D20 -110° (pyridine); -175° (chloroform)
- Boiling point
- 628.48 °C · 628.48°C (rough estimate)
- Density
- 1.1897 · 1.1897 (rough estimate)
- refractive index
- 1.75 · 1.7500 (estimate)
- solubility
- 45 % · 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 0.4 mg/mL
- form
- solid
- pka
- 9.58 · 9.58±0.60(Predicted)
- color
- white
- CAS DataBase Reference
- 564 · 564-36-3
- FDA UNII
- 7 W36B25464 · 7W36B25464
- RIDADR
- 1544 · UN 1544 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 7630000 · KE7630000
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
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
- wgk
- 3
- rtecs
- KE7630000
- ridadr
- UN 1544 6.1/PG 3
- hazard_class
- 6.1(b)
- packing_group
- III
Chemistry & industry
Applications
UsesErgocornine is a natural ergot alkaloid derived from lysergic acid. Ergocornine is a component of Ergotoxine. Ergocornine is isolated from Ergot.
Suppliers23 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
中梦研（湖北）科技有限公司0717-6300888 18062399888 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
武汉菲越生物科技有限公司027-87002654 15827563343 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
Related reactions
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Compound notes
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