CAS No.81409-74-7,6-(2-PROPENYL)-ERGOLINE-8-CARBOXYLIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	81409-74-7
Name:	6-(2-PROPENYL)-ERGOLINE-8-CARBOXYLIC ACID
Article Data:	3

Formula:	C₁₈H₂₀N₂O₂
Molecular Weight:	296.369
Synonyms:	(8b)-6-Allylergoline-8-carboxylic acid;
Density:	1.258 g/cm³
Boiling Point:	530.4 °C at 760 mmHg
Flash Point:	274.6 °C
PSA:	56.33000
LogP:	2.70660

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Specification

With the CAS registry number 81409-74-7, 6-(2-Propenyl)dihydrolysergic acid is also named as (8b)-6-Allylergoline-8-carboxylic acid. In addition, its molecular formula is C₁₈H₂₀N₂O₂ and its molecular weight is 296.36.

The other characteristics of 6-(2-Propenyl)dihydrolysergic acid can be summarized as: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.07; (4)ACD/LogD (pH 7.4): 0.07; (5)H bond acceptors: 4; (6)H bond donors: 2; (7)Freely Rotating Bonds: 3; (8)Polar Surface Area: 56.33 Å²; (9)Index of Refraction: 1.65; (10)Molar Refractivity: 85.94 cm³; (11)Molar Volume: 235.4 cm³; (12)Polarizability: 34.07×10^-24cm³; (13)Surface Tension: 55 dyne/cm; (14)Density: 1.258 g/cm³; (15)Flash Point: 274.6 °C; (16)Enthalpy of Vaporization: 84.8 kJ/mol; (17)Boiling Point: 530.4 °C at 760 mmHg; (18)Vapour Pressure: 4.45E-12 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:OC(=O)[C@@H]1C[C@@H]2c3cccc4ncc(C[C@H]2N(C1)CC=C)c34
(2)InChI:InChI=1/C18H20N2O2/c1-2-6-20-10-12(18(21)22)7-14-13-4-3-5-15-17(13)11(9-19-15)8-16(14)20/h2-5,9,12,14,16,19H,1,6-8,10H2,(H,21,22)/t12-,14-,16-/m1/s1
(3)InChIKey:YAICYXFUKKMAKO-XNRPHZJLBK
(4)Std. InChI:InChI=1S/C18H20N2O2/c1-2-6-20-10-12(18(21)22)7-14-13-4-3-5-15-17(13)11(9-19-15)8-16(14)20/h2-5,9,12,14,16,19H,1,6-8,10H2,(H,21,22)/t12-,14-,16-/m1/s1
(5)Std. InChIKey:YAICYXFUKKMAKO-XNRPHZJLSA-N