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52279-66-0

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Basic Information
CAS No.: 52279-66-0
Name: Thymolphthalein monophosphate 2-amino-2-methyl-1,3-propanediol salt
Molecular Structure:
Molecular Structure of 52279-66-0 (Thymolphthalein monophosphate 2-amino-2-methyl-1,3-propanediol salt)
Formula: C28H31O7P.C4H11NO2
Molecular Weight: 615.6509
Synonyms: 1(3H)-Isobenzofuranone, 3-(4-hydroxy-2-methyl-5-(1-methylethyl)phenyl)-3-(2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl)-, compd. with 2-amino-2-methyl-1,3-propanediol (1:1);(3-(4-Hydroxy-5-isopropyl-o-tolyl)-1-oxo-3H-isobenzofuran-3-yl)-6-isopropyl-m-tolylphosphoric acid, compound with 2-amino-2-methylpropane-1,3-diol (1:1);
EINECS: 257-812-5
Boiling Point: 667.1 °C at 760 mmHg
Flash Point: 357.3 °C
Solubility: Soluble in 2.5% Sodium carbonate (1% w/v)
Appearance: off white powder
PSA: 189.58000
LogP: 5.57830
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Specification

This chemical is called Thymolphthalein monophosphate 2-amino-2-methyl-1,3-propanediol salt, and its systematic name is 4-{1-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3-oxo-1,3-dihydro-2-benzofuran-1-yl}-5-methyl-2-(propan-2-yl)phenyl dihydrogen phosphate - 2-amino-2-methylpropane-1,3-diol (1:1). With the molecular formula of C28H31O7P.C4H11NO2, its molecular weight is 615.65. The CAS registry number of this chemical is 52279-66-0. Moreover, this chemical is off-white powder.

Other characteristics of the Thymolphthalein monophosphate 2-amino-2-methyl-1,3-propanediol salt can be summarised as followings: (1)ACD/LogP: 4.93; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.42; (4)ACD/LogD (pH 7.4): 0.6; (5)ACD/BCF (pH 5.5): 1.01; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.52; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 90.1 Å2; (13)Flash Point: 357.3 °C; (14)Enthalpy of Vaporization: 103.03 kJ/mol; (15)Boiling Point: 667.1 °C at 760 mmHg; (16)Vapour Pressure: 1.05E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=P(O)(O)Oc1c(cc(c(c1)C)C3(OC(=O)c2ccccc23)c4cc(c(O)cc4C)C(C)C)C(C)C.OCC(N)(C)CO
2.InChI: InChI=1/C28H31O7P.C4H11NO2/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(30)34-28)24-14-21(16(3)4)26(12-18(24)6)35-36(31,32)33;1-4(5,2-6)3-7/h7-16,29H,1-6H3,(H2,31,32,33);6-7H,2-3,5H2,1H3
3.InChIKey: DIYBCCDKXAYQHV-UHFFFAOYAL