110221-26-6

Basic information

• Product Name: (2S,6R)-6-Amino-2-(2-thienyl)-1,4-thiazepan-5-one
• Synonyms: (2S,6R)-6-AMINO-5-OXO-2-(2-THIENYL)PERHYDRO-1,4-THIAZEPINE;(2S, 6R)-6-amino-2-(2-thienyl)-1,4-thiazepan;(2S,6R)-6-amino-2-(2-thienyl)-1,4-thiazepin-5-oxo;(2S,6R)-6-Amino-2-(2-thienyl)-1,4-thiazepan-5-one;(2S-trans)-6-Aminotetrahydro-2-(2-thienyl)-1,4-thiazepin-5(2H)-one
• CAS NO: 110221-26-6
• Molecular Formula: C₉H₁₂N₂OS₂
• Molecular Weight: 228.33
• EINECS: 1312995-182-4
• Product Categories: Chiral Reagents;Heterocycles;Thiophene
• Mol File: 110221-26-6.mol
• Article Data: 1

Chemical Properties

• Melting Point: 163-1650C
• Boiling Point: 492.8 °C at 760 mmHg
• Flash Point: 251.8 °C
• Appearance: white crystalline powder
• Density: 1.286
• Vapor Pressure: 7.46E-10mmHg at 25°C
• Refractive Index: 1.604
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• Solubility: DMF (Slightly), DMSO (Slightly), Methanol (Slightly)
• PKA: 14?+-.0.60(Predicted)
• CAS DataBase Reference: (2S,6R)-6-Amino-2-(2-thienyl)-1,4-thiazepan-5-one(CAS DataBase Reference)
• NIST Chemistry Reference: (2S,6R)-6-Amino-2-(2-thienyl)-1,4-thiazepan-5-one(110221-26-6)
• EPA Substance Registry System: (2S,6R)-6-Amino-2-(2-thienyl)-1,4-thiazepan-5-one(110221-26-6)

Safety Data

• Hazardous Substances Data: 110221-26-6(Hazardous Substances Data)

Usage

Uses

Temocapril intermediate

InChI:InChI=1/C9H12N2OS2/c10-6-5-14-8(4-11-9(6)12)7-2-1-3-13-7/h1-3,6,8H,4-5,10H2,(H,11,12)/t6-,8-/m0/s1

Upstream product

• 950913-92-5 6(R)-t-butoxycarbonylamino-5-oxo-2-(2-thienyl)perhydro-1,4-thiazepine 

Downstream Products

• 110221-53-9 [3H]-Temocaprilat 
• 110221-44-8 temocapril Hydrochloride 
• 110221-37-9 (S)-2-((2S,6R)-4-tert-Butoxycarbonylmethyl-5-oxo-2-thiophen-2-yl-[1,4]thiazepan-6-ylamino)-4-phenyl-butyric acid ethyl ester 
• 110143-57-2 (S)-2-((2S,6R)-5-Oxo-2-thiophen-2-yl-[1,4]thiazepan-6-ylamino)-4-phenyl-butyric acid ethyl ester 

Relevant articles and documents

Angiotensin-Converting Enzyme Inhibitors: Perhydro-1,4-thiazepin-5-one Derivatives

α-amino>-5-oxoperhydro-1,4-thiazepin-4-yl>acetic acids (monoester monoacids) and their dicarboxylic acids having the hydrophobic substituents at the 2- or 3-position of the thiazepinone ring were prepared and assayed for angiotensin-converting enzyme (ACE) inhibitory activity.The dicarboxylic acids having the pseudoequatorial amino groups at the 6-position and the pseudoequatorial hydrophobic substituents at the 2- or 3-position of the chair conformation of the thiazepinone ring had potent in vitro inhibitory activity.The monoester monoacids having the hydrophobic substituents at the 2-position suppressed pressor response to angiotensin I for a longer duration than those having the substituents at the 3-position when administered orally.The structure-activity relationship was studied by conformational energy calculations of the thiazepinone ring.