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

• ChemBase ID: 262679
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: c1(sc2c(n1)CCCCN2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2c(s1)NCCCC2
• InChI: InChI=1S/C10H14N2O2S/c1-2-14-10(13)9-12-7-5-3-4-6-11-8(7)15-9/h11H,2-6H2,1H3
• InChIKey: ODLVDOFEZSYSGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4H,5H,6H,7H,8H-[1,3]thiazolo[5,4-b]azepine-2-carboxylate
• IUPAC Traditional name: ethyl 4H,5H,6H,7H,8H-[1,3]thiazolo[5,4-b]azepine-2-carboxylate
• Synonyms: ethyl 4H,5H,6H,7H,8H-azepino[3,2-d][1,3]thiazole-2-carboxylate

Database IDs

• MDL Number: MFCD12913226
• PubChem SID: 164318589
• PubChem CID: 45792133

CALCULATED PROPERTIES

• Acid pKa: 18.199594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6115817
• LogD (pH = 7.4): 1.6115843
• Log P: 1.6115843
• Molar Refractivity: 58.959 cm^3
• Polarizability: 22.151989 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.387

Product Information

• Purity: 95%