Product Name

  • Name

    methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate

  • EINECS
  • CAS No. 448906-42-1
  • Article Data5
  • CAS DataBase
  • Density 1.427 g/cm3
  • Solubility DMSO: 30 mg/mL
  • Melting Point
  • Formula C14H10N2O3S
  • Boiling Point 520.4 °C at 760 mmHg
  • Molecular Weight 286.311
  • Flash Point 268.5 °C
  • Transport Information
  • Appearance
  • Safety 26-36
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 448906-42-1 (methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate)
  • Hazard Symbols IrritantXi
  • Synonyms 448906-42-1;methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate;ITE;Methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate;2-(1H-INDOL-3-YLCARBONYL)-4-THIAZOLECARBOXYLIC ACID METHYL ESTER;CHEMBL1324296;AHR agonist;ITE (cancer);D07IZS;The endogeneous AHR ligand;SCHEMBL422944;CHEBI:93059;DTXSID70405386;KDDXOGDIPZSCTM-UHFFFAOYSA-N;HMS3268G16;AMY29062;BCP17758;EX-A1251;ITE (cancer), AhR Pharmaceuticals;4-Thiazolecarboxylic acid, 2-(1H-indol-3-ylcarbonyl)-, methyl ester;BDBM50506039;MFCD06411597;AKOS016010400;CS-5141;SB17198;NCGC00159529-01;NCGC00159529-02;NCGC00159529-03;AS-55789;BI166811;HY-19317;FT-0732784;A22724;C75214;BRD-K60298136-001-01-7;Q27164789;2-(1'H-Indole-3'-carbonyl)-thiazole-4-carboxylic acid;2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylicacidMethylester;2-[1H-indol-3-yl(oxo)methyl]-4-thiazolecarboxylic acid methyl ester
  • PSA 100.29000
  • LogP 2.64200

4-Thiazolecarboxylicacid, 2-(1H-indol-3-ylcarbonyl)-, methyl ester Specification

The 4-Thiazolecarboxylicacid, 2-(1H-indol-3-ylcarbonyl)-, methyl ester with CAS registry number of 448906-42-1 is also known as 2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylicacid methyl ester. The systematic name is Methyl 2-(1H-indol-3-ylcarbonyl)-1,3-thiazole-4-carboxylate. In addition, the formula is C14H10N2O3S and the molecular weight is 286.31.

Physical properties about 4-Thiazolecarboxylicacid, 2-(1H-indol-3-ylcarbonyl)-, methyl ester are: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.02; (4)ACD/LogD (pH 7.4): 2.02; (5)ACD/BCF (pH 5.5): 20.35; (6)ACD/BCF (pH 7.4): 20.35; (7)ACD/KOC (pH 5.5): 300.85; (8)ACD/KOC (pH 7.4): 300.85; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 89.43Å2; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 76.57 cm3; (15)Molar Volume: 200.5 cm3; (16)Polarizability: 30.35×10-24cm3; (17)Surface Tension: 66.3 dyne/cm; (18)Density: 1.427 g/cm3; (19)Flash Point: 268.5 °C; (20)Enthalpy of Vaporization: 79.34 kJ/mol; (21)Boiling Point: 520.4 °C at 760 mmHg; (22)Vapour Pressure: 6.24E-11 mmHg at 25 °C.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(OC)c1nc(sc1)C(=O)c3c2ccccc2nc3
2. InChI: InChI=1/C14H10N2O3S/c1-19-14(18)11-7-20-13(16-11)12(17)9-6-15-10-5-3-2-4-8(9)10/h2-7,15H,1H3
3. InChIKey: KDDXOGDIPZSCTM-UHFFFAOYAO
4. Std. InChI: InChI=1S/C14H10N2O3S/c1-19-14(18)11-7-20-13(16-11)12(17)9-6-15-10-5-3-2-4-8(9)10/h2-7,15H,1H3
5. Std. InChIKey: KDDXOGDIPZSCTM-UHFFFAOYSA-N

Post buying leads

About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia

Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog

©2008 LookChem.com,License: ICP

NO.:Zhejiang16009103

complaints:service@lookchem.com Desktop View