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

• ChemBase ID: 11342
• Molecular Formular: C15H12ClNOS
• Molecular Mass: 289.77988
• Monoisotopic Mass: 289.03281269
• SMILES: N1(C(=O)C(Cl)C)c2c(Sc3c1cccc3)cccc2
• Canonical SMILES: O=C(N1c2ccccc2Sc2c1cccc2)C(Cl)C
• InChI: InChI=1S/C15H12ClNOS/c1-10(16)15(18)17-11-6-2-4-8-13(11)19-14-9-5-3-7-12(14)17/h2-10H,1H3
• InChIKey: NFDHJLPQTVVBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38076-63-0
• MDL Number: MFCD01764573
• PubChem SID: 160974649
• PubChem CID: 352185

CALCULATED PROPERTIES

• Acid pKa: 16.398642
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0545926
• LogD (pH = 7.4): 4.0545926
• Log P: 4.0545926
• Molar Refractivity: 79.6877 cm^3
• Polarizability: 30.753414 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): 3.744

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%