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113694-64-7

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Basic Information
CAS No.: 113694-64-7
Name: FURA 2 PENTAPOTASSIUM SALT
Molecular Structure:
Molecular Structure of 113694-64-7 (FURA 2 PENTAPOTASSIUM SALT)
Formula: C29H22K5N3O14
Molecular Weight: 831.99
Synonyms: 5-Oxazolecarboxylicacid,2-[6-[bis(carboxymethyl)amino]-5-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-2-benzofuranyl]-,pentapotassium salt (9CI);
Melting Point: >250℃
Boiling Point: 983.5 °C at 760 mmHg
Flash Point: 548.6 °C
Solubility: H2O: soluble
PSA: 264.76000
LogP: -4.17010
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Specification

The Fura 2 pentapotassium, with CAS registry number 113694-64-7, belongs to the following product category: Fluorescent Labels and Indicators. It has the systematic name of pentapotassium 2-{6-[bis(carboxylatomethyl)amino]-5-(2-{2-[bis(carboxylatomethyl)amino]-5-methylphenoxy}ethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylate. This chemical should be stored at the temperature of −20°C. And the chemical formula of this chemical is C29H22K5N3O14.

Physical properties of Fura 2 pentapotassium: (1)ACD/LogP: 0.86; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -5.02; (4)ACD/LogD (pH 7.4): -6.59; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 17; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 250.61 Å2; (13)Flash Point: 548.6 °C; (14)Enthalpy of Vaporization: 150.18 kJ/mol; (15)Boiling Point: 983.5 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(c4ccc(cc4OCCOc3cc1c(oc(c1)c2ncc(o2)C([O-])=O)cc3N(CC([O-])=O)CC([O-])=O)C)CC([O-])=O
(2)InChI: InChI=1/C29H27N3O14.5K/c1-15-2-3-17(31(11-24(33)34)12-25(35)36)20(6-15)43-4-5-44-21-7-16-8-22(28-30-10-23(46-28)29(41)42)45-19(16)9-18(21)32(13-26(37)38)14-27(39)40;;;;;/h2-3,6-10H,4-5,11-14H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42);;;;;/q;5*+1/p-5
(3)InChIKey: HQKWBBCTCLUGSX-AACRGIKGAS
(4)Std. InChI: InChI=1S/C29H27N3O14.5K/c1-15-2-3-17(31(11-24(33)34)12-25(35)36)20(6-15)43-4-5-44-21-7-16-8-22(28-30-10-23(46-28)29(41)42)45-19(16)9-18(21)32(13-26(37)38)14-27(39)40;;;;;/h2-3,6-10H,4-5,11-14H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42);;;;;/q;5*+1/p-5
(5)Std. InChIKey: HQKWBBCTCLUGSX-UHFFFAOYSA-I