3-chloro-1-(2-chloro-10H-phenothiazin-10-yl)propan-1-one

• ChemBase ID: 12808
• Molecular Formular: C15H11Cl2NOS
• Molecular Mass: 324.22494
• Monoisotopic Mass: 322.99384034
• SMILES: c12c(N(c3c(S1)ccc(c3)Cl)C(=O)CCCl)cccc2
• Canonical SMILES: ClCCC(=O)N1c2ccccc2Sc2c1cc(Cl)cc2
• InChI: InChI=1S/C15H11Cl2NOS/c16-8-7-15(19)18-11-3-1-2-4-13(11)20-14-6-5-10(17)9-12(14)18/h1-6,9H,7-8H2
• InChIKey: NXCPSOJXOWCPQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-(2-chloro-10H-phenothiazin-10-yl)propan-1-one
• IUPAC Traditional name: 3-chloro-1-(2-chlorophenothiazin-10-yl)propan-1-one
• Synonyms: 3-Chloro-1-(2-chloro-phenothiazin-10-yl)-propan-1-one; 3-chloro-1-(2-chloro-10H-phenothiazin-10-yl)propan-1-one

Database IDs

• MDL Number: MFCD00428981
• PubChem SID: 160976115
• PubChem CID: 1713184

CALCULATED PROPERTIES

• Acid pKa: 17.627468
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3268857
• LogD (pH = 7.4): 4.3268857
• Log P: 4.3268857
• Molar Refractivity: 84.698 cm^3
• Polarizability: 32.63416 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false