CAS No.112889-02-8,Diethyl N-[5-methylamino-2-thenoyl]-L-glutamate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	112889-02-8
Name:	Diethyl N-[5-methylamino-2-thenoyl]-L-glutamate
Article Data:	10

Formula:	C₁₅H₂₂N₂O₅S
Molecular Weight:	342.416
Synonyms:	L-Glutamicacid, N-[[5-(methylamino)-2-thienyl]carbonyl]-, diethyl ester (9CI);
Density:	1.231 g/cm³
Boiling Point:	519.647 °C at 760 mmHg
Flash Point:	268.073 °C
PSA:	121.97000
LogP:	2.25850

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Specification

The Diethyl N-[5-methylamino-2-thenoyl]-L-glutamate, with CAS registry number 112889-02-8, belongs to the following product category: Raltitrexed. It has the systematic name of diethyl N-{[5-(methylamino)thiophen-2-yl]carbonyl}-L-glutamate. And the chemical formula of this chemical is C₁₅H₂₂N₂O₅S.

Physical properties of Diethyl N-[5-methylamino-2-thenoyl]-L-glutamate: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 2.91; (5)ACD/BCF (pH 5.5): 96.08; (6)ACD/BCF (pH 7.4): 96.09; (7)ACD/KOC (pH 5.5): 913.67; (8)ACD/KOC (pH 7.4): 913.68; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 104.39 Å²; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 88.44 cm³; (15)Molar Volume: 278.1 cm³; (16)Polarizability: 35.06×10^-24cm³; (17)Surface Tension: 46.8 dyne/cm; (18)Enthalpy of Vaporization: 79.25 kJ/mol; (19)Vapour Pressure: 6.7E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1sc(NC)cc1)N[C@H](C(=O)OCC)CCC(=O)OCC
(2)InChI: InChI=1/C15H22N2O5S/c1-4-21-13(18)9-6-10(15(20)22-5-2)17-14(19)11-7-8-12(16-3)23-11/h7-8,10,16H,4-6,9H2,1-3H3,(H,17,19)/t10-/m0/s1
(3)InChIKey: OIUDYHGOODXYDK-JTQLQIEIBQ
(4)Std. InChI: InChI=1S/C15H22N2O5S/c1-4-21-13(18)9-6-10(15(20)22-5-2)17-14(19)11-7-8-12(16-3)23-11/h7-8,10,16H,4-6,9H2,1-3H3,(H,17,19)/t10-/m0/s1
(5)Std. InChIKey: OIUDYHGOODXYDK-JTQLQIEISA-N