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

  • Name 4-Thiazolecarboxylicacid, 2-(1H-indol-3-ylcarbonyl)-, methyl ester
  • EINECSN/A
  • CAS No. 448906-42-1
  • Density1.427 g/cm3
  • PSA100.29000
  • LogP2.64200
  • SolubilityDMSO: 30 mg/mL
  • Melting PointN/A
  • FormulaC14H10N2O3S
  • Boiling Point520.4 °C at 760 mmHg
  • Molecular Weight286.311
  • Flash Point268.5 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety26-36
  • Risk Codes36/37/38
  • Molecular Structure
    Molecular Structure of 448906-42-1 (methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi
  • Article Data5

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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