(2S,6R)-6-amino-2-(thiophen-2-yl)-1,4-thiazepan-5-one

• ChemBase ID: 160369
• Molecular Formular: C9H12N2OS2
• Molecular Mass: 228.33438
• Monoisotopic Mass: 228.03910501
• SMILES: C1[C@@H](C(=O)NC[C@H](S1)c1cccs1)N
• Canonical SMILES: O=C1NC[C@H](SC[C@@H]1N)c1cccs1
• InChI: InChI=1S/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
• InChIKey: JIKPFDXBWSSTCF-XPUUQOCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,6R)-6-amino-2-(thiophen-2-yl)-1,4-thiazepan-5-one
• IUPAC Traditional name: (2S,6R)-6-amino-2-(thiophen-2-yl)-1,4-thiazepan-5-one
• Synonyms: 6-Amino-2-thiophen-2-yl-[1,4]thiazepan-5-one; (2S,6R)-6-Amino-5-oxo-2-(2-thienyl)perhydro-1,4-thiazepine; (2S,6R)-6-Amino-2-(2-thienyl)-1,4-thiazepan-5-one

Database IDs

• CAS Number: 110221-26-6
• MDL Number: MFCD08458730
• PubChem SID: 162254504
• PubChem CID: 13854088

CALCULATED PROPERTIES

• Acid pKa: 13.982744
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9132959
• LogD (pH = 7.4): -0.22140862
• Log P: 0.51367027
• Molar Refractivity: 59.0278 cm^3
• Polarizability: 23.277954 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-165°C

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - A618795

Temocapril intermediate.