Basic Information | Post buying leads | Suppliers |
Name |
1H-Pyrazole-4-carboxylic acid, 5-amino-3-(methylthio)-1-phenyl-, ethyl ester |
EINECS | N/A |
CAS No. | 1017785-53-3 | Density | 1.29 g/cm3 |
PSA | N/A | LogP | N/A |
Solubility | N/A | Melting Point |
N/A |
Formula | C13H15N3O2S | Boiling Point | 443.4 °C at 760 mmHg |
Molecular Weight | 277.3421 | Flash Point | 222 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
N/A |
The 1H-Pyrazole-4-carboxylic acid, 5-amino-3-(methylthio)-1-phenyl-, ethyl ester is an organic compound with the formula C13H15N3O2S. With the CAS registry number 1017785-53-3, the systematic name of this chemical is ethyl 5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carboxylate.
Physical properties about 1H-Pyrazole-4-carboxylic acid, 5-amino-3-(methylthio)-1-phenyl-, ethyl ester are: (1)ACD/LogP: 3.18; (2)ACD/LogD (pH 5.5): 3.18; (3)ACD/LogD (pH 7.4): 3.18; (4)ACD/BCF (pH 5.5): 154.02; (5)ACD/BCF (pH 7.4): 154.02; (6)ACD/KOC (pH 5.5): 1280.77; (7)ACD/KOC (pH 7.4): 1280.77; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 72.66 Å2; (12)Index of Refraction: 1.629; (13)Molar Refractivity: 75.96 cm3; (14)Molar Volume: 213.7 cm3; (15)Polarizability: 30.11×10-24cm3; (16)Surface Tension: 49.5 dyne/cm; (17)Density: 1.29 g/cm3; (18)Flash Point: 222 °C; (19)Enthalpy of Vaporization: 70.1 kJ/mol; (20)Boiling Point: 443.4 °C at 760 mmHg; (21)Vapour Pressure: 4.65E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c2c(SC)nn(c1ccccc1)c2N
(2)InChI: InChI=1/C13H15N3O2S/c1-3-18-13(17)10-11(14)16(15-12(10)19-2)9-7-5-4-6-8-9/h4-8H,3,14H2,1-2H3
(3)InChIKey: DIVZUHGDJFOJDA-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C13H15N3O2S/c1-3-18-13(17)10-11(14)16(15-12(10)19-2)9-7-5-4-6-8-9/h4-8H,3,14H2,1-2H3
(5)Std. InChIKey: DIVZUHGDJFOJDA-UHFFFAOYSA-N