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

• ChemBase ID: 114726
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: N1C(=O)CSc2c1cccn2
• Canonical SMILES: C1Sc2ncccc2NC1=O
• InChI: InChI=1S/C7H6N2OS/c10-6-4-11-7-5(9-6)2-1-3-8-7/h1-3H,4H2,(H,9,10)
• InChIKey: BOASKSPVGGTZKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18504-81-9
• MDL Number: MFCD01689989
• PubChem SID: 162100246
• PubChem CID: 29110

CALCULATED PROPERTIES

• Acid pKa: 11.767506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6050842
• LogD (pH = 7.4): 0.6059249
• Log P: 0.6059536
• Molar Refractivity: 45.425 cm^3
• Polarizability: 16.661007 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.482

Product Information

• Purity: 95+%