2-chloro-1-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)propan-1-one

• ChemBase ID: 253911
• Molecular Formular: C11H12ClNOS
• Molecular Mass: 241.73708
• Monoisotopic Mass: 241.03281269
• SMILES: N1(C(=O)C(Cl)C)c2c(SCC1)cccc2
• Canonical SMILES: O=C(N1CCSc2c1cccc2)C(Cl)C
• InChI: InChI=1S/C11H12ClNOS/c1-8(12)11(14)13-6-7-15-10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3
• InChIKey: ZJGGQZFOKULPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)propan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
• Synonyms: 2-chloro-1-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)propan-1-one

Database IDs

• MDL Number: MFCD11643913
• PubChem SID: 164309821
• PubChem CID: 43244636

CALCULATED PROPERTIES

• Acid pKa: 17.743942
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.378137
• LogD (pH = 7.4): 2.378137
• Log P: 2.378137
• Molar Refractivity: 64.2771 cm^3
• Polarizability: 24.879156 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 2.844

Product Information

• Purity: 95%