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MX-69

CAS No.:
1005264-47-0
Catalog Number:
AG0096EH
Molecular Formula:
C27H26N2O4S
Molecular Weight:
474.5713
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
99%
1 week
United States
$173
- +
5mg
99%
1 week
United States
$257
- +
10mg
99%
1 week
United States
$373
- +
50mg
99%
1 week
United States
$1323
- +
100mg
99%
1 week
United States
$2223
- +
Product Description
Catalog Number:
AG0096EH
Chemical Name:
MX-69
CAS Number:
1005264-47-0
Molecular Formula:
C27H26N2O4S
Molecular Weight:
474.5713
MDL Number:
MFCD24858136
IUPAC Name:
4-[8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
InChI:
InChI=1S/C27H26N2O4S/c1-16-6-11-20(14-17(16)2)29-34(32,33)21-12-13-25-24(15-21)22-4-3-5-23(22)26(28-25)18-7-9-19(10-8-18)27(30)31/h3-4,6-15,22-23,26,28-29H,5H2,1-2H3,(H,30,31)
InChI Key:
XCBONKHCCRJMNW-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)C1Nc2ccc(cc2C2C1CC=C2)S(=O)(=O)Nc1ccc(c(c1)C)C
Properties
Complexity:
876  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
474.161g/mol
Formal Charge:
0
Heavy Atom Count:
34  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
474.575g/mol
Monoisotopic Mass:
474.161g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
3  
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2  
Literature
Title Journal
Gas chromatographic separation of allylbarbital and butabarbital. Journal of chromatography 19760107
Properties