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| CAS No.: | 602-85-7 |
|---|---|
| Name: | LYSERGOL |
| Article Data: | 16 |
| Molecular Structure: | |
|
|
|
| Formula: | C16H18N2O |
| Molecular Weight: | 254.332 |
| Synonyms: | 9,10-Didehydro-6-methyl-8-hydroxymethylergoline;Ergoline, 9,10-didehydro-8-hydroxymethyl-6-methyl-;9,10-Didehydro-6-methylergoline-8beta-methanol;Ergoline-8-methanol, 9,10-didehydro-6-methyl-, (8-beta)-(9CI);Ergoline-8beta-methanol, 9,10-didehydro-6-methyl- (8CI);BRN 0088476;NSC 196867;[(8β)-6-Methyl-9,10-didehydroergolin-8-yl]methanol; |
| EINECS: | 210-024-5 |
| Density: | 1.3 g/cm3 |
| Melting Point: | 248°C |
| Boiling Point: | 465.8 °C at 760 mmHg |
| Flash Point: | 235.5 °C |
| Appearance: | Off-white to beige crystalline powder |
| Hazard Symbols: |
 T+
|
| Risk Codes: | 26/27/28 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 1544 |
| PSA: | 39.26000 |
| LogP: | 1.96780 |
lysergol
| Conditions | Yield |
|---|---|
| With magnesium In methanol Inert atmosphere; | 93% |
lysergic acid methyl ester
A
((6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl)methanol
B
lysergol
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 0.166667h; | A 24% B 49% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; 9-borabicyclo[3.3.1]nonane dimer; dihydrogen peroxide 1.) THF, 60 deg C, 24 h, 2.) THF, 40 deg C, 2 h; Yield given. Multistep reaction; |
lysergol
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride; diethyl ether |
lysergol
| Conditions | Yield |
|---|---|
| With sodium butanolate; butan-1-ol |
| Conditions | Yield |
|---|---|
| With potassium hydroxide at 140℃; |
elymoclavine
sodium butanolate
butan-1-ol
A
((6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl)methanol
B
lysergol
elymoclavine
A
((6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl)methanol
B
lysergol
| Conditions | Yield |
|---|---|
| at 140℃; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 0.34 g / Woelm alumina / toluene / 2.5 h / Heating 2: 1.) 9-BBN, 2.) NaOH, 30percent aq. H2O2 / 1.) THF, 60 deg C, 24 h, 2.) THF, 40 deg C, 2 h View Scheme |
lysergol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: sodium naphthalenide / tetrahydrofuran / 0.17 h / -78 °C / Inert atmosphere 2: sodium cyanoborohydride; acetic acid / methanol / 1 h / 25 °C / Inert atmosphere View Scheme |
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The Ergoline-8-methanol,9,10-didehydro-6-methyl-, (8β)- with CAS registry number of 602-85-7 is also known as Lysergol. The systematic name is [(8β)-6-Methyl-9,10-didehydroergolin-8-yl]methanol. Its EINECS registry number is 210-024-5. In addition, the formula is C16H18N2O and the molecular weight is 254.33. This chemical is a off-white to beige crystalline powder and should be sealed in cool, dry place away from oxidants.
Physical properties about Ergoline-8-methanol,9,10-didehydro-6-methyl-, (8β)- are: (1)ACD/LogP: 1.76; (2)ACD/LogD (pH 5.5): -0.99; (3)ACD/LogD (pH 7.4): 0.63; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 16.01; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 17.4Å2; (12)Index of Refraction: 1.709; (13)Molar Refractivity: 76.23 cm3; (14)Molar Volume: 195.1 cm3; (15)Polarizability: 30.22×10-24cm3; (16)Surface Tension: 64.3 dyne/cm; (17)Density: 1.3 g/cm3; (18)Flash Point: 235.5 °C; (19)Enthalpy of Vaporization: 76.64 kJ/mol; (20)Boiling Point: 465.8 °C at 760 mmHg; (21)Vapour Pressure: 1.78E-09 mmHg at 25 °C.
When you are using this chemical, please be cautious about it. This chemical at very low levels causes damage to health. It is very toxic by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
1. SMILES: OC[C@@H]3/C=C2/c4cccc1c4c(cn1)C[C@H]2N(C3)C
2. InChI: InChI=1/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1
3. InChIKey: BIXJFIJYBLJTMK-MEBBXXQBBQ
4. Std. InChI: InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1
5. Std. InChIKey: BIXJFIJYBLJTMK-MEBBXXQBSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | intravenous | 320ug/kg (0.32mg/kg) | "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 97, 1972. |
