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

• ChemBase ID: 255463
• Molecular Formular: C8H8ClNS
• Molecular Mass: 185.67382
• Monoisotopic Mass: 185.00659794
• SMILES: c12cc(ccc1SCCN2)Cl
• Canonical SMILES: Clc1ccc2c(c1)NCCS2
• InChI: InChI=1S/C8H8ClNS/c9-6-1-2-8-7(5-6)10-3-4-11-8/h1-2,5,10H,3-4H2
• InChIKey: MQJYQSKAJAUCJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dihydro-2H-1,4-benzothiazine
• IUPAC Traditional name: 6-chloro-3,4-dihydro-2H-1,4-benzothiazine
• Synonyms: 6-chloro-3,4-dihydro-2H-1,4-benzothiazine

Database IDs

• MDL Number: MFCD08271863
• PubChem SID: 164311373
• PubChem CID: 7131981

CALCULATED PROPERTIES

• Acid pKa: 19.715418
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2431695
• LogD (pH = 7.4): 2.247026
• Log P: 2.2470753
• Molar Refractivity: 52.0497 cm^3
• Polarizability: 19.329018 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 3.148

Product Information

• Purity: 95%