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Isoquinolinium,1,2,3,4-tetrahydro-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-,(1R)-

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Name

Isoquinolinium,1,2,3,4-tetrahydro-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-,(1R)-

EINECS
CAS No. 6801-40-7 Density
Solubility Melting Point
Formula C19H24NO3 Boiling Point
Molecular Weight 314.40 Flash Point
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 6801-40-7 (Isoquinolinium,1,2,3,4-tetrahydro-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-,(1R)-) Hazard Symbols
Synonyms

Isoquinolinium,1,2,3,4-tetrahydro-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-,(R)-;Magnocurarine (8CI);(-)-Magnocurarine;(R)-Magnocurarine;D-(-)-Magnocurarine;

 

Isoquinolinium,1,2,3,4-tetrahydro-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-,(1R)- Specification

This chemical is called Isoquinolinium,1,2,3,4-tetrahydro-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-,(1R)-, and its systematic name is (1R)-7-hydroxy-1-(4-hydroxybenzyl)-6-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolinium. With the molecular formula of C19H24NO3, its molecular weight is 314.40. The CAS registry number of the chemical is 6801-40-7. 

Other characteristics of Isoquinolinium,1,2,3,4-tetrahydro-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-,(1R)- can be summarised as followings: (1)ACD/LogP: -1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.91; (4)ACD/LogD (pH 7.4): -1.9; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.17; (8)ACD/KOC (pH 7.4): 2.26; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 27.69 Å2.

You can still convert the following datas into molecular structure:
1.SMILES: Oc1ccc(cc1)C[C@@H]3c2c(cc(OC)c(O)c2)CC[N+]3(C)C
2.InChI: InChI=1/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1
3.InChIKey: CLWOXNLVWMXBRD-MVTGEGBNBX
4.Std. InChI: InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1
5.Std. InChIKey: CLWOXNLVWMXBRD-QGZVFWFLSA-O

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