CAS No.111902-57-9,2-[(2S)-6-[[(1S)-1-Ethoxycarbonyl-3-phenyl-propyl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	111902-57-9
Name:	2-[(2S)-6-[[(1S)-1-Ethoxycarbonyl-3-phenyl-propyl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
Article Data:	1

Formula:	C₂₃H₂₈N₂O₅S₂
Molecular Weight:	476.618
Synonyms:	1,4-Thiazepine-4(5H)-aceticacid,6-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-,[2S-[2a,6b(R*)]]-;
Density:	1.33 g/cm³
Melting Point:	168 °C
Boiling Point:	717.4 °C at 760 mmHg
Flash Point:	387.7 °C
Appearance:	Crystalline powder
PSA:	149.48000
LogP:	3.30070

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Chemistry

IUPAC Name: 2-[(2S)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
Empirical Formula: C₂₃H₂₈N₂O₅S₂
Molecular Weight: 476.6088g/mol
Structure of 1,4-Thiazepine-4(5H)-aceticacid,6-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-,(2S,6R)- (CAS NO.111902-57-9):

Index of Refraction: 1.628
Molar Refractivity: 126.86 cm³
Molar Volume: 357 cm³
Polarizability: 50.29×10^-24cm³
Surface Tension: 63.3 dyne/cm
Density: 1.33 g/cm³
Flash Point: 387.7 °C
Enthalpy of Vaporization: 110.06 kJ/mol
Boiling Point: 717.4 °C at 760 mmHg
Vapour Pressure: 1.34E-21 mmHg at 25°C
Physical Appearance: Crystalline Powder
Product Categories: Intermediates & Fine Chemicals;Pharmaceuticals
Canonical SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC2CSC(CN(C2=O)CC(=O)O)C3=CC=CS3
Isomeric SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)NC2CS[C@@H](CN(C2=O)CC(=O)O)C3=CC=CS3
InChI: InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18?,20-/m0/s1
InChIKey: FIQOFIRCTOWDOW-DXCJPMOASA-N

Uses

Angiotensin-converting enzyme (ACE) inhibitor. Hydrolyzed in vivo to the active diacid metabolite.

Specification

1,4-Thiazepine-4(5H)-aceticacid,6-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]tetrahydro-5-oxo-2-(2-thienyl)-,(2S,6R)- , its cas register number is 111902-57-9. It also can be called (2S-(2alpha,6beta(R*)))-6-((1-(Ethoxycarbonyl)-3-
phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5H)-acetic acid ; Temocapril ; Temocapril hydrochloride ; Temocaprilum .