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| CAS No.: | 5143-94-2 |
|---|---|
| Name: | methyl 6-methylergoline-8alpha-carboxylate |
| Article Data: | 24 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C17H20N2O2 |
| Molecular Weight: | 284.358 |
| Synonyms: | Ergoline-8α-carboxylic acid, 6-methyl-,methyl ester (8CI);Isolysergic acid, 9,10-dihydro-, methyl ester (7CI);Isolysergic acid, dihydro-, methyl ester (6CI);9,10-Dihydroisolysergic acid Imethyl ester;Methyl 6-methylergoline-8α-carboxylate;Methyl (8α)-6-methylergoline-8-carboxylate; |
| EINECS: | 225-911-2 |
| Density: | 1.227 g/cm3 |
| Boiling Point: | 453.8 °C at 760 mmHg |
| Flash Point: | 228.2 °C |
| PSA: | 45.33000 |
| LogP: | 2.23880 |
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Specification
The Ergoline-8-carboxylicacid, 6-methyl-, methyl ester, (8α)- (9CI), with the CAS registry number 5143-94-2, is also known as Methyl 6-methylergoline-8α-carboxylate. Its EINECS number is 225-911-2. This chemical's molecular formula is C17H20N2O2 and molecular weight is 284.35. What's more, its systematic name is Methyl (8α)-6-methylergoline-8-carboxylate.
Physical properties of Ergoline-8-carboxylicacid, 6-methyl-, methyl ester, (8α)- (9CI) are: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.37; (4)ACD/LogD (pH 7.4): 1.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.24; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 26.6; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.47 Å2; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 81.81 cm3; (15)Molar Volume: 231.6 cm3; (16)Polarizability: 32.43×10-24 cm3; (17)Surface Tension: 49.8 dyne/cm; (18)Density: 1.227 g/cm3; (19)Flash Point: 228.2 °C; (20)Enthalpy of Vaporization: 71.33 kJ/mol; (21)Boiling Point: 453.8 °C at 760 mmHg; (22)Vapour Pressure: 2.01E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN1CC(CC2C1CC3=CNC4=CC=CC2=C34)C(=O)OC
(2)InChI: InChI=1S/C17H20N2O2/c1-19-9-11(17(20)21-2)6-13-12-4-3-5-14-16(12)10(8-18-14)7-15(13)19/h3-5,8,11,13,15,18H,6-7,9H2,1-2H3/t11-,13?,15+/m0/s1
(3)InChIKey: OSKZYLPFYNARRX-LKVSRFHLSA-N