2-methyl-3,4-dihydro-2H-1,4-benzothiazine

• ChemBase ID: 35087
• Molecular Formular: C9H11NS
• Molecular Mass: 165.25534
• Monoisotopic Mass: 165.06122036
• SMILES: S1c2c(NCC1C)cccc2
• Canonical SMILES: CC1CNc2c(S1)cccc2
• InChI: InChI=1S/C9H11NS/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-5,7,10H,6H2,1H3
• InChIKey: QZSCUJZRZIIVBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3,4-dihydro-2H-1,4-benzothiazine
• IUPAC Traditional name: 2-methyl-3,4-dihydro-2H-1,4-benzothiazine
• Synonyms: 3,4-Dihydro-2-methyl-2H-1,4-benzothiazine; 2-Methyl-3,4-dihydro-2H-1,4-benzothiazine; 2-Methyl-3,4-dihydro-2H-1,4-benzothiazine

Database IDs

• CAS Number: 58960-00-2
• MDL Number: MFCD12027245
• PubChem SID: 160998394
• PubChem CID: 13183653

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.020808
• LogD (pH = 7.4): 2.0336158
• Log P: 2.0337815
• Molar Refractivity: 51.6359 cm^3
• Polarizability: 19.323717 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Boiling Point: 77°C/0.01mm
• Density: 1.084
• Refractive Index: 1.6089
• Hydrophobicity(logP): 2.635

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 97%