7-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase ID: 142146
• Molecular Formular: C9H9NOS
• Molecular Mass: 179.23886
• Monoisotopic Mass: 179.04048491
• SMILES: Cc1ccc2c(c1)SCC(=O)N2
• Canonical SMILES: O=C1CSc2c(N1)ccc(c2)C
• InChI: InChI=1S/C9H9NOS/c1-6-2-3-7-8(4-6)12-5-9(11)10-7/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: ODJQMWDFNLNCTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 7-methyl-2,4-dihydro-1,4-benzothiazin-3-one
• Synonyms: 7-Methyl-1,4-benzothiazin-3(4H)-one; 7-甲基-1,4-苯并噻嗪-3(4H)-酮

Database IDs

• CAS Number: 30322-02-2
• MDL Number: MFCD02660690
• PubChem SID: 162236376; 24883541
• PubChem CID: 689104

CALCULATED PROPERTIES

• Acid pKa: 12.92939
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7425898
• LogD (pH = 7.4): 1.7425886
• Log P: 1.7425898
• Molar Refractivity: 52.3096 cm^3
• Polarizability: 19.288355 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-209 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H9NOS

DETAILS

Sigma Aldrich - 647519

Packaging
1 g in glass bottle