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55950-07-7

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Basic Information
CAS No.: 55950-07-7
Name: (-)-BICUCULLINE METHIODIDE
Article Data: 1
Molecular Structure:
Molecular Structure of 55950-07-7 ((-)-BICUCULLINE METHIODIDE)
Formula: C21H20NO6.I
Molecular Weight: 509.297
Synonyms: 1,3-Dioxolo[4,5-g]isoquinolinium,5-(6,8-dihydro-8-oxofuro[3,4-e]-1,3-benzodioxol-6-yl)-5,6,7,8-tetrahydro-6,6-dimethyl-,iodide, [S-(R*,S*)]-;1,3-Dioxolo[4,5-g]isoquinolinium,5-[(6S)-6,8-dihydro-8-oxofuro[3,4-e]-1,3-benzodioxol-6-yl]-5,6,7,8-tetrahydro-6,6-dimethyl-,iodide, (5R)- (9CI);(-)-Bicuculline methiodide;Bicuculline methoiodide;(5R)-5-[(6S)-6,8-Dihydro-8-oxofuro[3,4-e]-1,3-benzodioxol-6-yl]-5,6,7,8-tetrahydro-6,6-dimethyl-1,3-dioxolo[4,5-g]isoquinolinium Iodide;1(S),9(R)-(-)-Bicuculline methiodide;(6S)-6-[(5R)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one iodide;
Melting Point: 175-177°C
Solubility: H2O: 10 mg/mL, almost clear, greenish-yellow
PSA: 63.22000
LogP: -0.30790
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Specification

The 1,3-Dioxolo[4,5-g]isoquinolinium,5-[(6S)-6,8-dihydro-8-oxofuro[3,4-e]-1,3-benzodioxol-6-yl]-5,6,7,8-tetrahydro-6,6-dimethyl-,iodide (1:1), (5R)-, with the CAS registry number 55950-07-7, is also known as Bicuculline methoiodide. It belongs to the product categories of  Intermediates & Fine Chemicals; Pharmaceuticals; GABA. This chemical's molecular formula is C21H20NO6.I and molecular weight is 509.29. What's more, its systematic name is (5R)-6,6-Dimethyl-5-[(6S)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide. It should be stored at the temperature of 2-8°C.

Physical properties of 1,3-Dioxolo[4,5-g]isoquinolinium,5-[(6S)-6,8-dihydro-8-oxofuro[3,4-e]-1,3-benzodioxol-6-yl]-5,6,7,8-tetrahydro-6,6-dimethyl-,iodide (1:1), (5R)- are: (1)ACD/LogP: -1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.15; (4)ACD/LogD (pH 7.4): -1.15; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.62; (8)ACD/KOC (pH 7.4): 5.62; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 63.22 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [I-].O=C1O[C@@H](c3c1c2OCOc2cc3)[C@H]5c4cc6OCOc6cc4CC[N+]5(C)C
(2)InChI: InChI=1S/C21H20NO6.HI/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19;/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3;1H/q+1;/p-1/t18-,19+;/m1./s1
(3)InChIKey: HKJKCPKPSSVUHY-VOMIJIAVSA-M