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| CAS No.: | 82-58-6 |
|---|---|
| Name: | 9,10-DIDEHYDRO-6-METHYL-ERGOLINE-8-CARBOXYLIC ACID |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C16H16N2O2 |
| Molecular Weight: | 268.315 |
| Synonyms: | Ergoline-8b-carboxylic acid,9,10-didehydro-6-methyl- (8CI);Lysergic acid (6CI);(+)-Lysergic acid;D(+)-Lysergic acid;D-Lysergic acid;Lysergic acid; |
| EINECS: | 201-431-9 |
| Density: | 1.39 g/cm3 |
| Melting Point: | >170°C (dec.) |
| Boiling Point: | 536.2 °C at 760 mmHg |
| Flash Point: | 278.1 °C |
| Solubility: | 267mg/L at 20℃ |
| Appearance: | beige to brown powder |
| Hazard Symbols: | R40:Possible risks of irreversible effects.; |
| Risk Codes: | Xn:Harmful; ">  Xn:Harmful; |
| PSA: | 56.33000 |
| LogP: | 2.06010 |
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Specification
The CAS registry number of Lysergic acid is 82-58-6. Its EINECS registry number is 201-431-9. The systematic name is (8β)-6-methyl-9,10-didehydroergoline-8-carboxylic acid. In addition, the molecular formula is C16H16N2O2 and the molecular weight is 268.31. It is also called Ergoline-8-carboxylicacid,9,10-didehydro-6-methyl-,(8b)-. What's more, it is a precursor for a wide range of ergoline alkaloids that are produced by the ergot fungus and some plants. It is usually produced by hydrolysis of lysergamides, but can also be synthesized in the laboratory by a complex total synthesis.
Physical properties about Lysergic acid are:
(1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.36; (4)ACD/LogD (pH 7.4): -0.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.09; (8)ACD/KOC (pH 7.4): 1.08; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 34.47 Å2; (13)Index of Refraction: 1.725; (14)Molar Refractivity: 76.35 cm3; (15)Molar Volume: 192.1 cm3; (16)Polarizability: 30.26×10-24cm3; (17)Surface Tension: 71.1 dyne/cm; (18)Density: 1.39 g/cm3; (19)Flash Point: 278.1 °C; (20)Enthalpy of Vaporization: 85.55 kJ/mol; (21)Boiling Point: 536.2 °C at 760 mmHg; (22)Vapour Pressure: 2.51E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H]3/C=C2/c4cccc1c4c(cn1)C[C@H]2N(C3)C
(2)InChI: InChI=1/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1
(3)InChIKey: ZAGRKAFMISFKIO-QMTHXVAHBD