2-(10H-phenothiazin-10-yl)acetic acid

• ChemBase ID: 115213
• Molecular Formular: C14H11NO2S
• Molecular Mass: 257.30764
• Monoisotopic Mass: 257.0510496
• SMILES: N1(c2c(Sc3c1cccc3)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1c2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C14H11NO2S/c16-14(17)9-15-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)15/h1-8H,9H2,(H,16,17)
• InChIKey: QUJVFIOYSMVYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(10H-phenothiazin-10-yl)acetic acid
• IUPAC Traditional name: phenothiazin-10-ylacetic acid
• Synonyms: Phenothiazin-10-yl-acetic acid

Database IDs

• MDL Number: MFCD03247673
• PubChem SID: 162100295
• PubChem CID: 1514439

CALCULATED PROPERTIES

• Acid pKa: 3.8950012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7198207
• LogD (pH = 7.4): 0.11416792
• Log P: 3.3303347
• Molar Refractivity: 72.1516 cm^3
• Polarizability: 27.55523 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.181

Product Information

• Purity: 95+%