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Cas Database

Name	4-Thiazolecarboxylicacid, 2-(1H-indol-3-ylcarbonyl)-, methyl ester	EINECS	N/A
CAS No.	448906-42-1	Density	1.427 g/cm³
PSA	100.29000	LogP	2.64200
Solubility	DMSO: 30 mg/mL	Melting Point	N/A
Formula	C₁₄H₁₀N₂O₃S	Boiling Point	520.4 °C at 760 mmHg
Molecular Weight	286.311	Flash Point	268.5 °C
Transport Information	N/A	Appearance	N/A
Safety	26-36	Risk Codes	36/37/38
Molecular Structure		Hazard Symbols	Xi
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	Article Data	5

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

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