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167095-10-5

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Basic Information
CAS No.: 167095-10-5
Name: 5-Aminotetramethylrhodamine
Molecular Structure:
Molecular Structure of 167095-10-5 (5-Aminotetramethylrhodamine)
Formula: C24H23N3O3
Molecular Weight: 401.465
Synonyms: 5-AMino-3,6-bis(diMethylaMino)spiro[isobenzofuran-1(3H),9-[9H]xanthen]-3-one;5-AMinotetraMethylrhodaMine [XanthyliuM, 9-(4-aMino-2-carboxyphenyl)-3,6-bis(diMethylaMino)-, inner salt]
Density: 1.36 g/cm3
Boiling Point: 666.6 °C at 760 mmHg
Flash Point: 357 °C
PSA: 85.54000
LogP: 2.82930
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Specification

This chemical is called Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,5-amino-3',6'-bis(dimethylamino)-, and its systematic name is 5-Amino-3',6'-bis(dimethylamino)-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one. With the molecular formula of C24H23N3O3, its molecular weight is 401.46. The CAS registry number of this chemical is 167095-10-5. 

Other characteristics of Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,5-amino-3',6'-bis(dimethylamino)- can be summarised as followings: (1)ACD/LogP: 3.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.42; (4)ACD/LogD (pH 7.4): 3.44; (5)ACD/BCF (pH 5.5): 229.21; (6)ACD/BCF (pH 7.4): 244.06; (7)ACD/KOC (pH 5.5): 1671.89; (8)ACD/KOC (pH 7.4): 1780.22; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 45.25 Å2; (13)Index of Refraction: 1.712; (14)Molar Refractivity: 114.82 cm3; (15)Molar Volume: 293.1 cm3; (16)Polarizability: 45.52×10-24cm3; (17)Surface Tension: 69.5 dyne/cm; (18)Density: 1.36 g/cm3; (19)Flash Point: 357 °C; (20)Enthalpy of Vaporization: 98 kJ/mol; (21)Boiling Point: 666.6 °C at 760 mmHg; (22)Vapour Pressure: 1.23E-17 mmHg at 25°C.

Uses of this chemical: The Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,5-amino-3',6'-bis(dimethylamino)- could react with Chloroacetyl chloride to obtain the 5-Chloroacetamido-3',6'-bis(dimethylamino)spiro[1,3-dihydroisobenzofuran-1,9'-xanthen]-3-one. This reaction needs the solvent of Dimethylformamide. The yield is 53 %. In addition, this reaction should be taken for 3 hours at the temperature of 75 °C.

The Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,5-amino-3',6'-bis(dimethylamino)- could react with Chloroacetyl chloride to obtain the 5-Chloroacetamido-3',6'-bis(dimethylamino)spiro[1,3-dihydroisobenzofuran-1,9'-xanthen]-3-one

You can still convert the following datas into molecular structure:
1.SMILES: O=C2OC4(c1ccc(N)cc12)c5ccc(N(C)C)cc5Oc3cc(N(C)C)ccc34
2.InChI: InChI=1/C24H23N3O3/c1-26(2)15-6-9-19-21(12-15)29-22-13-16(27(3)4)7-10-20(22)24(19)18-8-5-14(25)11-17(18)23(28)30-24/h5-13H,25H2,1-4H3
3.InChIKey: SCDBRTCWHLGIMU-UHFFFAOYAP
4.Std. InChI: InChI=1S/C24H23N3O3/c1-26(2)15-6-9-19-21(12-15)29-22-13-16(27(3)4)7-10-20(22)24(19)18-8-5-14(25)11-17(18)23(28)30-24/h5-13H,25H2,1-4H3
5.Std. InChIKey: SCDBRTCWHLGIMU-UHFFFAOYSA-N