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

• ChemBase ID: 160257
• Molecular Formular: C10H15N3O2S
• Molecular Mass: 241.31
• Monoisotopic Mass: 241.08849774
• SMILES: c12CN(CCCc1nc(s2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCCc2c(C1)sc(n2)N
• InChI: InChI=1S/C10H15N3O2S/c1-2-15-10(14)13-5-3-4-7-8(6-13)16-9(11)12-7/h2-6H2,1H3,(H2,11,12)
• InChIKey: YIPBUARZMSWVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887352-60-5
• PubChem SID: 162254392
• PubChem CID: 29971966

CALCULATED PROPERTIES

• Acid pKa: 16.54996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0954603
• LogD (pH = 7.4): 1.1222128
• Log P: 1.1225654
• Molar Refractivity: 61.8971 cm^3
• Polarizability: 23.386053 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 to Off-White Solid
• Melting Point: 141-143°C

Safety Information

• Storage Condition: -20°C Freezer