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

• ChemBase ID: 236681
• Molecular Formular: C10H13NS
• Molecular Mass: 179.28192
• Monoisotopic Mass: 179.07687042
• SMILES: S1c2c(NCC1(C)C)cccc2
• Canonical SMILES: CC1(C)CNc2c(S1)cccc2
• InChI: InChI=1S/C10H13NS/c1-10(2)7-11-8-5-3-4-6-9(8)12-10/h3-6,11H,7H2,1-2H3
• InChIKey: QYSQMZALWJWGLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3,4-dihydro-2H-1,4-benzothiazine
• IUPAC Traditional name: 2,2-dimethyl-3,4-dihydro-1,4-benzothiazine
• Synonyms: 2,2-dimethyl-3,4-dihydro-2H-1,4-benzothiazine; 2,2-Dimethyl-3,4-dihydro-2H-1,4-benzothiazine

Database IDs

• CAS Number: 93301-19-0
• MDL Number: MFCD16471298
• PubChem SID: 164292591
• PubChem CID: 13293495

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2752295
• LogD (pH = 7.4): 2.288364
• Log P: 2.288534
• Molar Refractivity: 56.2463 cm^3
• Polarizability: 21.170135 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
• Hydrophobicity(logP): 3.154

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%