1-(10H-phenothiazin-2-yl)ethan-1-ol

• ChemBase ID: 254616
• Molecular Formular: C14H13NOS
• Molecular Mass: 243.32412
• Monoisotopic Mass: 243.07178504
• SMILES: N1c2c(Sc3c1cccc3)ccc(c2)C(O)C
• Canonical SMILES: CC(c1ccc2c(c1)Nc1c(S2)cccc1)O
• InChI: InChI=1S/C14H13NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-9,15-16H,1H3
• InChIKey: OQJSSFKWEIGNKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(10H-phenothiazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(10H-phenothiazin-2-yl)ethanol
• Synonyms: 1-(10H-phenothiazin-2-yl)ethanol

Database IDs

• MDL Number: MFCD01475218
• PubChem SID: 164310526
• PubChem CID: 350926

CALCULATED PROPERTIES

• Acid pKa: 14.808007
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2779005
• LogD (pH = 7.4): 3.2779005
• Log P: 3.2779005
• Molar Refractivity: 72.405 cm^3
• Polarizability: 27.672987 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.327

Product Information

• Purity: 95%