ethyl 2-amino-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-d]azepine-6-carboxylate

• ChemBase ID: 160256
• Molecular Formular: C10H15N3O2S
• Molecular Mass: 241.31
• Monoisotopic Mass: 241.08849774
• SMILES: c12CCN(CCc1nc(s2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCc2c(CC1)nc(s2)N
• InChI: InChI=1S/C10H15N3O2S/c1-2-15-10(14)13-5-3-7-8(4-6-13)16-9(11)12-7/h2-6H2,1H3,(H2,11,12)
• InChIKey: DUEWMTQRCZUXNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4H,5H,7H,8H-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
• Synonyms: 2-Amino-4,5,7,8-tetrahydro-6H-thiazolo[4,5-d]azepine-6-carboxylic Acid Ethyl Ester; 2-Amino-4,5,7,8-tetrahydro-6-(N-carbethoxy)thiazolo[5,4-d]azepine

Database IDs

• CAS Number: 887352-57-0
• PubChem SID: 162254391
• PubChem CID: 29971963

CALCULATED PROPERTIES

• Acid pKa: 16.612343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0867186
• LogD (pH = 7.4): 1.122094
• Log P: 1.1225654
• Molar Refractivity: 62.0075 cm^3
• Polarizability: 23.386127 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: White Solid