Product Name

  • Name

    3-HYDROXYMETHYL-5-METHOXYINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

  • EINECS
  • CAS No. 600136-09-2
  • Article Data2
  • CAS DataBase
  • Density 1.169g/cm3
  • Solubility
  • Melting Point 137-139°C
  • Formula C15H19NO4
  • Boiling Point 430.705 °C at 760 mmHg
  • Molecular Weight 277.32
  • Flash Point 214.283 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 600136-09-2 (3-HYDROXYMETHYL-5-METHOXYINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER)
  • Hazard Symbols IrritantXi
  • Synonyms 1-[(tert-Butoxy)carbonyl]-3-(hydroxymethyl)-5-methoxyindole;
  • PSA 60.69000
  • LogP 2.92540

1H-Indole-1-carboxylicacid, 3-(hydroxymethyl)-5-methoxy-, 1,1-dimethylethyl ester 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

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