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

• ChemBase ID: 229307
• Molecular Formular: C14H10ClNOS
• Molecular Mass: 275.7533
• Monoisotopic Mass: 275.01716263
• SMILES: N1(c2c(Sc3c1cccc3)cccc2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1c2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C14H10ClNOS/c15-9-14(17)16-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)16/h1-8H,9H2
• InChIKey: NVRFGQJNKQLUPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(10H-phenothiazin-10-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(phenothiazin-10-yl)ethanone
• Synonyms: 2-chloro-1-(10H-phenothiazin-10-yl)ethan-1-one

Database IDs

• CAS Number: 786-50-5
• PubChem SID: 164285217
• PubChem CID: 69920

CALCULATED PROPERTIES

• Acid pKa: 15.434542
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4858282
• LogD (pH = 7.4): 3.4858282
• Log P: 3.4858282
• Molar Refractivity: 75.1938 cm^3
• Polarizability: 28.911945 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.215

Product Information

• Purity: 95%