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

• ChemBase ID: 142147
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: COc1ccc2c(c1)SCC(=O)N2
• Canonical SMILES: COc1ccc2c(c1)SCC(=O)N2
• InChI: InChI=1S/C9H9NO2S/c1-12-6-2-3-7-8(4-6)13-5-9(11)10-7/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: ZITGVVWIRFDIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 7-methoxy-2,4-dihydro-1,4-benzothiazin-3-one
• Synonyms: 7-Methoxy-1,4-benzothiazin-3(4H)-one; 7-甲氧基-1,4-苯并噻嗪-3(4H)-酮; 7-甲氧基-1,4-苯噻嗪-3(4H)-酮

Database IDs

• CAS Number: 22726-30-3
• MDL Number: MFCD02660686
• PubChem SID: 24883540; 162236377
• PubChem CID: 403666

CALCULATED PROPERTIES

• Acid pKa: 13.085416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0714972
• LogD (pH = 7.4): 1.0714964
• Log P: 1.0714972
• Molar Refractivity: 53.7316 cm^3
• Polarizability: 20.054659 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-184°C; 183-187 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 43
• Safety Statements: 26-37; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H317
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H9NO2S

DETAILS

Sigma Aldrich - 647500

Packaging
1, 5 g in glass bottle