2H,3H,4H-pyrido[4,3-b][1,4]thiazin-3-one

• ChemBase ID: 235949
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: N1c2c(SCC1=O)ccnc2
• Canonical SMILES: C1Sc2ccncc2NC1=O
• InChI: InChI=1S/C7H6N2OS/c10-7-4-11-6-1-2-8-3-5(6)9-7/h1-3H,4H2,(H,9,10)
• InChIKey: GUGWLRYNQDGMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H-pyrido[4,3-b][1,4]thiazin-3-one
• IUPAC Traditional name: 2H,4H-pyrido[4,3-b][1,4]thiazin-3-one
• Synonyms: 2H,3H,4H-pyrido[4,3-b][1,4]thiazin-3-one

Database IDs

• MDL Number: MFCD22196484
• PubChem SID: 164291859
• PubChem CID: 373078

CALCULATED PROPERTIES

• Acid pKa: 11.71412
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.02302574
• LogD (pH = 7.4): 0.011019376
• Log P: 0.011496024
• Molar Refractivity: 45.1115 cm^3
• Polarizability: 16.645735 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 0.788

Product Information

• Purity: 95%