4-(pyridin-4-yl)-3H,4H,6H,7H,8H,9H,10H-2λ6,1,3,5-[1λ6,2,4,6]thiatriazino[4,3-a]azepine-2,2-dione

• ChemBase ID: 256024
• Molecular Formular: C12H16N4O2S
• Molecular Mass: 280.34604
• Monoisotopic Mass: 280.09939677
• SMILES: S1(=O)(=O)N=C2N(C(N1)c1ccncc1)CCCCC2
• Canonical SMILES: O=S1(=O)N=C2CCCCCN2C(N1)c1ccncc1
• InChI: InChI=1S/C12H16N4O2S/c17-19(18)14-11-4-2-1-3-9-16(11)12(15-19)10-5-7-13-8-6-10/h5-8,12,15H,1-4,9H2
• InChIKey: KJRDDULSZCFHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-4-yl)-3H,4H,6H,7H,8H,9H,10H-2λ^6,1,3,5-[1λ^6,2,4,6]thiatriazino[4,3-a]azepine-2,2-dione
• IUPAC Traditional name: 4-(pyridin-4-yl)-3H,4H,6H,7H,8H,9H,10H-2λ^6,1,3,5-[1λ^6,2,4,6]thiatriazino[4,3-a]azepine-2,2-dione
• Synonyms: 4-pyridin-4-yl-3,4,7,8,9,10-hexahydro-6H-[1,2,4,6]thiatriazino[4,3-a]azepine 2,2-dioxide

Database IDs

• MDL Number: MFCD06338942
• PubChem SID: 164311934
• PubChem CID: 2998680

CALCULATED PROPERTIES

• Acid pKa: 7.6363196
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.105701245
• LogD (pH = 7.4): -0.03895582
• Log P: 0.15558489
• Molar Refractivity: 70.6743 cm^3
• Polarizability: 28.080027 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.69

Product Information

• Purity: 95%