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Basic Information

Molecular Structure:
CAS No.:	602-85-7
Name:	LYSERGOL
Article Data:	16
Cas Database

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

Synthetic route

: ((6aR,9R)-7-methyl-4-tosyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl)methanol

: 602-85-7
lysergol

Conditions

Conditions	Yield
With magnesium In methanol Inert atmosphere;	93%

: 1159774-79-4
lysergic acid methyl ester

A: 478-93-3
((6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl)methanol

B: 602-85-7
lysergol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 0.166667h;	A 24% B 49%

: 478-91-1
Lysergen

: 602-85-7
lysergol

Conditions

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;

6-methyl-9,10-didehydro-ergoline-8β-carboxylic acid methyl ester: 6-methyl-9,10-didehydro-ergoline-8β-carboxylic acid methyl ester

: 602-85-7
lysergol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride; diethyl ether

elymoclavine: elymoclavine

: 602-85-7
lysergol

Conditions

Conditions	Yield
With sodium butanolate; butan-1-ol

elymoclavine: elymoclavine

A: 602-85-7
lysergol

B isolysergol, lysergene: isolysergol, lysergene

Conditions

Conditions	Yield
With potassium hydroxide at 140℃;

: 548-43-6
elymoclavine

: 2372-45-4
sodium butanolate

: 71-36-3
butan-1-ol

A: 478-93-3
((6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl)methanol

B: 602-85-7
lysergol

C lysergene: lysergene

...Expand

: 548-43-6
elymoclavine

methanol. KOH: methanol. KOH

A: 478-93-3
((6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl)methanol

B: 602-85-7
lysergol

C lysergene: lysergene

Conditions

Conditions	Yield
at 140℃;

...Expand

: 519-12-0
(+)-setoclavine

: 602-85-7
lysergol

Conditions

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

: ((6aR,9R)-4,7-ditosyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl)methanol

: 602-85-7
lysergol

Conditions

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

Raw Materials

2372-45-4

478-91-1

548-43-6

71-36-3

519-12-0

Downstream Products

18051-16-6

Total:88 Page 1 of 3 1 2 3 Next>>

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Specification

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.