CAS No.127500-84-9,RO 41-1049 HCL MAO-A INHIBITOR Suppliers

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Basic Information

Molecular Structure:
CAS No.:	127500-84-9
Name:	RO 41-1049 HCL MAO-A INHIBITOR

Formula:	C₁₂FH₁₂N₃OS
Molecular Weight:	265.311
Synonyms:	Ro 41-1049;
Density:	1.312 g/cm³
Boiling Point:	493.498 °C at 760 mmHg
Flash Point:	252.259 °C
PSA:	96.25000
LogP:	3.53090

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Specification

The 4-Thiazolecarboxamide,N-(2-aminoethyl)-5-(3-fluorophenyl)-, with the CAS registry number 127500-84-9, is also known as Ro 41-1049. Its classification codes are Enzyme Inhibitors; Monoamine Oxidase Inhibitors. This chemical's molecular formula is C₁₂FH₁₂N₃OS and molecular weight is 265.07. What's more, both its IUPAC name and systematic name are the same which is called N-(2-Aminoethyl)-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide.

Physical properties about 4-Thiazolecarboxamide,N-(2-aminoethyl)-5-(3-fluorophenyl)- are: (1)ACD/LogP: 1.301; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.33; (4)ACD/LogD (pH 7.4): 0.34; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 13.33; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 96.25 Å²; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 69.105 cm³; (15)Molar Volume: 202.162 cm³; (16)Polarizability: 27.395×10^-24cm³; (17)Surface Tension: 53.61 dyne/cm; (18)Density: 1.312 g/cm³; (19)Flash Point: 252.259 °C; (20)Enthalpy of Vaporization: 76.065 kJ/mol; (21)Boiling Point: 493.498 °C at 760 mmHg; (22) Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c2ncsc2c1cc(F)ccc1)NCCN
(2) InChI: InChI=1S/C12H12FN3OS/c13-9-3-1-2-8(6-9)11-10(16-7-18-11)12(17)15-5-4-14/h1-3,6-7H,4-5,14H2,(H,15,17)
(3) InChIKey: SCKBPXUWGMKLDM-UHFFFAOYSA-N