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

• ChemBase ID: 12809
• Molecular Formular: C15H12ClNOS
• Molecular Mass: 289.77988
• Monoisotopic Mass: 289.03281269
• SMILES: c12c(N(c3c(S1)cccc3)C(=O)CCCl)cccc2
• Canonical SMILES: ClCCC(=O)N1c2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C15H12ClNOS/c16-10-9-15(18)17-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)17/h1-8H,9-10H2
• InChIKey: QDMBCNDXWXEIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4091-91-2
• MDL Number: MFCD01541604
• PubChem SID: 160976116
• PubChem CID: 247674

CALCULATED PROPERTIES

• Acid pKa: 17.631405
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7228408
• LogD (pH = 7.4): 3.7228408
• Log P: 3.7228408
• Molar Refractivity: 79.8932 cm^3
• Polarizability: 30.750057 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