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

• ChemBase ID: 76792
• Molecular Formular: C14H9Cl2NOS
• Molecular Mass: 310.19836
• Monoisotopic Mass: 308.97819027
• SMILES: N1(c2c(ccc(c2)Cl)Sc2c1cccc2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1c2cc(Cl)ccc2Sc2c1cccc2
• InChI: InChI=1S/C14H9Cl2NOS/c15-8-14(18)17-10-3-1-2-4-12(10)19-13-6-5-9(16)7-11(13)17/h1-7H,8H2
• InChIKey: FXCKKLUGQMWBDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2-chloro-10H-phenothiazin-10-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2-chlorophenothiazin-10-yl)ethanone
• Synonyms: 2-chloro-1-(2-chloro-10H-phenothiazin-10-yl)ethanone; 2-Chloro-1-(2-chloro-10H-phenothiazin-10-yl)ethan-1-one; 2-Chloro-10-(chloroacetyl)-10H-phenothiazine

Database IDs

• CAS Number: 16189-69-8
• MDL Number: MFCD02087295
• PubChem SID: 162041695
• PubChem CID: 315748

CALCULATED PROPERTIES

• Acid pKa: 15.430816
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.089873
• LogD (pH = 7.4): 4.089873
• Log P: 4.089873
• Molar Refractivity: 79.9986 cm^3
• Polarizability: 30.80108 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 4.085

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%