CAS No.600136-09-2,3-HYDROXYMETHYL-5-METHOXYINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	600136-09-2
Name:	3-HYDROXYMETHYL-5-METHOXYINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
Article Data:	2

Formula:	C₁₅H₁₉NO₄
Molecular Weight:	277.32
Synonyms:	1-[(tert-Butoxy)carbonyl]-3-(hydroxymethyl)-5-methoxyindole;
Density:	1.169g/cm³
Melting Point:	137-139°C
Boiling Point:	430.705 °C at 760 mmHg
Flash Point:	214.283 °C
Hazard Symbols:	Xi
PSA:	60.69000
LogP:	2.92540

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Specification

The 1H-Indole-1-carboxylicacid, 3-(hydroxymethyl)-5-methoxy-, 1,1-dimethylethyl ester, with CAS registry number 600136-09-2, has the systematic name of tert-butyl 3-(hydroxymethyl)-5-methoxy-1H-indole-1-carboxylate. Besides this, it is also called 3-Hydroxymethyl-5-methoxyindole-1-carboxylic acid tert-butyl ester. And the chemical formula of this chemical is C₁₅H₁₉NO₄.

Physical properties of 1H-Indole-1-carboxylicacid, 3-(hydroxymethyl)-5-methoxy-, 1,1-dimethylethyl ester: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 55; (6)ACD/BCF (pH 7.4): 55; (7)ACD/KOC (pH 5.5): 614; (8)ACD/KOC (pH 7.4): 614; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 60.69 Å²; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 74.806 cm³; (15)Molar Volume: 237.321 cm³; (16)Polarizability: 29.655×10^-24cm³; (17)Surface Tension: 38.855 dyne/cm; (18)Density: 1.169 g/cm³; (19)Flash Point: 214.283 °C; (20)Enthalpy of Vaporization: 72.334 kJ/mol; (21)Boiling Point: 430.705 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)n2c1ccc(OC)cc1c(c2)CO
(2)InChI: InChI=1/C15H19NO4/c1-15(2,3)20-14(18)16-8-10(9-17)12-7-11(19-4)5-6-13(12)16/h5-8,17H,9H2,1-4H3
(3)InChIKey: OYKYYDIURXPHSS-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-8-10(9-17)12-7-11(19-4)5-6-13(12)16/h5-8,17H,9H2,1-4H3
(5)Std. InChIKey: OYKYYDIURXPHSS-UHFFFAOYSA-N