6-amino-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase ID: 250103
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: N1c2c(SCC1=O)ccc(c2)N
• Canonical SMILES: Nc1cc2NC(=O)CSc2cc1
• InChI: InChI=1S/C8H8N2OS/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4,9H2,(H,10,11)
• InChIKey: OTAZYXUGSKFPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 6-amino-2,4-dihydro-1,4-benzothiazin-3-one
• Synonyms: 6-amino-2H-1,4-benzothiazin-3(4H)-one

Database IDs

• CAS Number: 21762-78-7
• MDL Number: MFCD02933897
• PubChem SID: 164306013
• PubChem CID: 686901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.38708887
• LogD (pH = 7.4): 0.40007195
• Log P: 0.4002425
• Molar Refractivity: 51.9688 cm^3
• Polarizability: 18.66911 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.633635

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.05

Product Information

• Purity: 95%