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96314-96-4

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Basic Information
CAS No.: 96314-96-4
Name: INDO 1 PENTAPOTASSIUM SALT
Molecular Structure:
Molecular Structure of 96314-96-4 (INDO 1 PENTAPOTASSIUM SALT)
Formula: C32H31N3O12
Molecular Weight: 840.06
Synonyms: 2-[4-(bis(carboxymethyl)amino)-3-[2-[2-(bis(carboxymethyl)amino)-5-methyl-phenoxy]ethoxy]phenyl]-1H-indole-6-carboxylic acid;1H-Indole-6-carboxylic acid,2-[4-[bis(carboxymethyl)amino]-3-[2- [2-[bis(carboxymethyl)amino]-5-methylphenoxy]- ethoxy]phenyl]-;Indo-1;1H-Indole-6-carboxylic acid, 2-(4-(bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-;2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid;
Density: 1.527g/cm3
Boiling Point: 1016.3°Cat760mmHg
Flash Point: 568.4°C
Safety: 22-24/25
PSA: 227.23000
LogP: 3.25050
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Specification

The Indo 1 with cas registry number of 96314-96-4, its IUPAC name is 2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylic acid. Its systematic name is 1H-Indole-6-carboxylic acid, 2-(4-(bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-. Its storage temperature is −20°C.

Physical properties about this chemical are: (1)XLogP3-AA: 3.9; (2)H-Bond Donor: 6; (3)H-Bond Acceptor: 14; (4)Rotatable Bond Count: 17; (5)Tautomer Count: 4; (6)Exact Mass: 649.190773; (7)MonoIsotopic Mass: 649.190773; (8)Topological Polar Surface Area: 227; (9)Heavy Atom Count: 47; (10)Formal Charge: 0; (11)Complexity: 1090; (12)Isotope Atom Count: 0; (13)Defined Atom StereoCenter Count: 0; (14)Undefined Atom StereoCenter Count: 0; (15)Defined Bond StereoCenter Count: 0; (16)Undefined Bond StereoCenter Count: 0; (17)Covalently-Bonded Unit Count: 1.

When you are using this chemical, please be cautious about it as the following: 
When use it, do not breathe dust and avoid contact with skin and eyes.

You can still convert the following datas into molecular structure: 
(1)InChI: InChI=1/C32H31N3O12/c1-18-2-6-24(34(14-28(36)37)15-29(38)39)26(10-18)46-8-9-47-27-13-20(5-7-25(27)35(16-30(40)41)17-31(42)43)22-11-19-3-4-21(32(44)45)12-23(19)33-22/h2-7,10-13,33H,8-9,14-17H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);
(2)SMILES: c1(ccc2c(c1)[nH]c(c2)c1cc(OCCOc2c(ccc(c2)C)N(CC(O)=O)CC(=O)O)c(cc1)N(CC(O)=O)CC(=O)O)C(=O)O.