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

• ChemBase ID: 16874
• Molecular Formular: C8H9NS
• Molecular Mass: 151.22876
• Monoisotopic Mass: 151.04557029
• SMILES: N1c2c(SCC1)cccc2
• Canonical SMILES: C1CNc2c(S1)cccc2
• InChI: InChI=1S/C8H9NS/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9H,5-6H2
• InChIKey: YBBLSBDJIKMXNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,4-benzothiazine
• IUPAC Traditional name: 3,4-dihydro-2H-1,4-benzothiazine
• Synonyms: 3,4-dihydro-2H-1,4-benzothiazine; 3,4-Dihydro-2H-benzo[1,4]thiazine; 3,4-Dihydro-2H-benzo[1,4]thiazine hydrochloride; 3,4-Dihydro-2H-1,4-benzothiazine

Database IDs

• CAS Number: 3080-99-7
• MDL Number: MFCD01663283; MFCD04038593
• PubChem SID: 160980181
• PubChem CID: 151064

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6303296
• LogD (pH = 7.4): 1.6428685
• Log P: 1.6430308
• Molar Refractivity: 47.2449 cm^3
• Polarizability: 17.477505 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C; lms °C
• Partition Coefficient: 2.885
• Hydrophobicity(logP): 2.116

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Salt Data: HCl