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35470-53-2

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Basic Information
CAS No.: 35470-53-2
Name: 6-METHYL-ERGOLINE-8-CARBOXYLIC ACID METHYL ESTER
Article Data: 21
Molecular Structure:
Molecular Structure of 35470-53-2 (6-METHYL-ERGOLINE-8-CARBOXYLIC ACID METHYL ESTER)
Formula: C17H20N2O2
Molecular Weight: 284.358
Synonyms: Ergoline-8b-carboxylic acid, 6-methyl-,methyl ester (8CI);Lysergic acid, 9,10-dihydro-, methyl ester (7CI);Lysergicacid, dihydro-, methyl ester (6CI);9,10-Dihydrolysergic acid methyl ester;D-Dihydrolysergic acid methyl ester;Dihydrolysergic acid methyl ester;Methyl6-methylergoline-8b-carboxylate;Methyl 9,10-dihydro-D-lysergate;Methyl 9,10-dihydrolysergate;Methyl D-6-methylergoline-8b-carboxylate;Methyl dihydrolysergate;
Density: 1.227 g/cm3
Melting Point: 185 °C
Boiling Point: 453.797 °C at 760 mmHg
Flash Point: 228.249 °C
PSA: 45.33000
LogP: 2.23880
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Specification

This chemical is called Ergoline-8-carboxylic acid, 6-methyl-, methyl ester, (8β)-, and its systematic name is methyl (8β)-6-methylergoline-8-carboxylate. With the molecular formula of C17H20N2O2, its molecular weight is 284.35. The CAS registry number of this chemical is 35470-53-2.

Other characteristics of the Ergoline-8-carboxylic acid, 6-methyl-, methyl ester, (8β)- can be summarised as followings: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 27; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.33 Å2; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 81.815 cm3; (15)Molar Volume: 231.602 cm3; (16)Polarizability: 32.434×10-24cm3; (17)Surface Tension: 49.865 dyne/cm; (18)Density: 1.228 g/cm3; (19)Flash Point: 228.249 °C; (20)Enthalpy of Vaporization: 71.326 kJ/mol; (21)Boiling Point: 453.797 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.InChI: InChI=1/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-/m1/s1
2.Smiles: C12[C@H](N(C[C@@H](C2)C(=O)OC)C)Cc2c3c1cccc3[nH]c2