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112926-02-0

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Basic Information
CAS No.: 112926-02-0
Name: INDO 1-AM
Molecular Structure:
Molecular Structure of 112926-02-0 (INDO 1-AM)
Formula: C47H51N3O22
Molecular Weight: 1009.91
Synonyms: Indo 1acetoxymethyl ester;Indo 1AM;
Density: 1.374g/cm3
Melting Point: >250 ℃
Boiling Point: 1009.2 °C at 760 mmHg
Flash Point: 564.1 °C
Solubility: DMSO: soluble
Safety: 22-24/25
PSA: 303.73000
LogP: 3.14650
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Specification

The Indo 1-AM is an organic compound with the formula C47H51N3O22. The IUPAC name of this chemical is acetyloxymethyl 2-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate. With the CAS registry number 112926-02-0, it is also named as 1H-Indole-6-carboxylic acid, 2-(4-(bis(2-((acetyloxy)methoxy)-2-oxoethyl)amino)-3-(2-(2-(bis(2-((acetyloxy)methoxy)-2-oxoethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-, (acetyloxy)methyl ester. Besides, it should be stored at temperature of 2-8°C. When you are using it, avoid contact with skin and eyes and do not breathe dust.

Physical properties about Indo 1-AM are: (1)ACD/LogP: 5.29; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 5.29; (4)ACD/LogD (pH 7.4): 5.29; (5)ACD/BCF (pH 5.5): 6151.98; (6)ACD/BCF (pH 7.4): 6158.23; (7)ACD/KOC (pH 5.5): 17932.51; (8)ACD/KOC (pH 7.4): 17950.73; (9)#H bond acceptors: 25; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 37; (12)Polar Surface Area: 292.87 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 245.27 cm3; (15)Molar Volume: 734.6 cm3; (16)Polarizability: 97.23×10-24cm3; (17)Surface Tension: 56.9 dyne/cm; (18)Density: 1.374 g/cm3; (19)Flash Point: 564.1 °C; (20)Enthalpy of Vaporization: 147.55 kJ/mol; (21)Boiling Point: 1009.2 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCOC(=O)CN(c4ccc(cc4OCCOc3c(N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)ccc(c2cc1ccc(cc1n2)C(=O)OCOC(=O)C)c3)C)CC(=O)OCOC(=O)C)C
(2)InChI: InChI=1/C47H51N3O22/c1-28-7-11-39(49(19-43(56)68-23-63-29(2)51)20-44(57)69-24-64-30(3)52)41(15-28)61-13-14-62-42-18-35(37-16-34-8-9-36(17-38(34)48-37)47(60)72-27-67-33(6)55)10-12-40(42)50(21-45(58)70-25-65-31(4)53)22-46(59)71-26-66-32(5)54/h7-12,15-18,48H,13-14,19-27H2,1-6H3
(3)InChIKey: CAWBRCOBJNWRLK-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C47H51N3O22/c1-28-7-11-39(49(19-43(56)68-23-63-29(2)51)20-44(57)69-24-64-30(3)52)41(15-28)61-13-14-62-42-18-35(37-16-34-8-9-36(17-38(34)48-37)47(60)72-27-67-33(6)55)10-12-40(42)50(21-45(58)70-25-65-31(4)53)22-46(59)71-26-66-32(5)54/h7-12,15-18,48H,13-14,19-27H2,1-6H3
(5)Std. InChIKey: CAWBRCOBJNWRLK-UHFFFAOYSA-N