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

• ChemBase ID: 234601
• Molecular Formular: C15H11Cl2NOS
• Molecular Mass: 324.22494
• Monoisotopic Mass: 322.99384034
• SMILES: N1(c2c(Sc3c1cccc3)ccc(c2)Cl)C(=O)C(Cl)C
• Canonical SMILES: Clc1ccc2c(c1)N(C(=O)C(Cl)C)c1c(S2)cccc1
• InChI: InChI=1S/C15H11Cl2NOS/c1-9(16)15(19)18-11-4-2-3-5-13(11)20-14-7-6-10(17)8-12(14)18/h2-9H,1H3
• InChIKey: UMMFLCIRPLZWKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2-chloro-10H-phenothiazin-10-yl)propan-1-one
• IUPAC Traditional name: 2-chloro-1-(2-chlorophenothiazin-10-yl)propan-1-one
• Synonyms: 2-chloro-10-(2-chloropropanoyl)-10H-phenothiazine

Database IDs

• MDL Number: MFCD06357402
• PubChem SID: 164290511
• PubChem CID: 4991641

CALCULATED PROPERTIES

• Acid pKa: 16.39473
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.658637
• LogD (pH = 7.4): 4.658637
• Log P: 4.658637
• Molar Refractivity: 84.4925 cm^3
• Polarizability: 32.637455 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.614

Product Information

• Purity: 95%