(5'α,10α)-1-DeMethyl-9,10-dihydro-12'-hydroxy-2'-Methyl-5'-(phenylMethyl)-2,3(2H,3H)-secoergotaMan-3,3',6',18-tetrone is a derivative of dihydroergotamine (D449080), an ergot alkaloid with a complex chemical structure. It is characterized by the presence of a 5'α,10α configuration, a demethylated 1-position, a dihydro group at the 9,10 positions, a 12'-hydroxy group, a 2'-methyl group, and a phenylmethyl group at the 5' position. Additionally, it features a 2,3(2H,3H)-secoergotaman skeleton with a tetrone group at the 3,3',6',18 positions. (5'α,10α)-1-DeMethyl-9,10-dihydro-12'-hydroxy-2'-Methyl-5'-(phenylMethyl)-2,3(2H,3H)-secoergotaMan-3,3',6',18-tetrone has potential applications in the pharmaceutical industry due to its unique properties and structural features.

81149-12-4

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Basic information
1. Product Name: (5'α,10α)-1-DeMethyl-9,10-dihydro-12'-hydroxy-2'-Methyl-5'-(phenylMethyl)-2,3(2H,3H)-secoergotaMan-3,3',6',18-tetrone
2. Synonyms: (5'α,10α)-1-DeMethyl-9,10-dihydro-12'-hydroxy-2'-Methyl-5'-(phenylMethyl)-2,3(2H,3H)-secoergotaMan-3,3',6',18-tetrone
3. CAS NO:81149-12-4
4. Molecular Formula: C₃₂H₃₇N₅O₆
5. Molecular Weight: 587.66608
6. EINECS: N/A
7. Product Categories: Metabolites & Impurities, Pharmaceuticals, Intermediates & Fine Chemicals
8. Mol File: 81149-12-4.mol
Chemical Properties
1. Melting Point: N/A
2. Boiling Point: 886.0±65.0 °C(Predicted)
3. Flash Point: N/A
4. Appearance: /
5. Density: 1.45±0.1 g/cm3(Predicted)
6. Refractive Index: N/A
7. Storage Temp.: -86°C Freezer, Under inert atmosphere
8. Solubility: Chloroform (Slightly), Methanol (Slightly)
9. PKA: 9?+-.0.60(Predicted)
10. Stability: Temperature Sensitive
11. CAS DataBase Reference: (5'α,10α)-1-DeMethyl-9,10-dihydro-12'-hydroxy-2'-Methyl-5'-(phenylMethyl)-2,3(2H,3H)-secoergotaMan-3,3',6',18-tetrone(CAS DataBase Reference)
12. NIST Chemistry Reference: (5'α,10α)-1-DeMethyl-9,10-dihydro-12'-hydroxy-2'-Methyl-5'-(phenylMethyl)-2,3(2H,3H)-secoergotaMan-3,3',6',18-tetrone(81149-12-4)
13. EPA Substance Registry System: (5'α,10α)-1-DeMethyl-9,10-dihydro-12'-hydroxy-2'-Methyl-5'-(phenylMethyl)-2,3(2H,3H)-secoergotaMan-3,3',6',18-tetrone(81149-12-4)
Safety Data
1. Hazard Codes: N/A
2. Statements: N/A
3. Safety Statements: N/A
4. WGK Germany:
5. RTECS:
6. HazardClass: N/A
7. PackingGroup: N/A
8. Hazardous Substances Data: 81149-12-4(Hazardous Substances Data)

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81149-12-4 Usage

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Used in Pharmaceutical Industry:
(5'α,10α)-1-DeMethyl-9,10-dihydro-12'-hydroxy-2'-Methyl-5'-(phenylMethyl)-2,3(2H,3H)-secoergotaMan-3,3',6',18-tetrone is used as a therapeutic agent for the treatment of migraines. As a derivative of dihydroergotamine, it exhibits vasconstrictive properties that help alleviate the symptoms of migraines by constricting blood vessels in the brain and reducing inflammation. Its unique structural features may also contribute to its efficacy and potential for further development in the treatment of other conditions related to vascular disorders or migraines.

Check Digit Verification of cas no

The CAS Registry Mumber 81149-12-4 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 8,1,1,4 and 9 respectively; the second part has 2 digits, 1 and 2 respectively.
Calculate Digit Verification of CAS Registry Number 81149-12:
(7*8)+(6*1)+(5*1)+(4*4)+(3*9)+(2*1)+(1*2)=114
114 % 10 = 4
So 81149-12-4 is a valid CAS Registry Number.

81149-12-4Upstream product

81149-12-4Downstream Products

81161-26-4 2-aza-dihydroergotamine

81149-12-4Relevant academic research and scientific papers

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