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

• ChemBase ID: 174292
• Molecular Formular: C15H15NOS
• Molecular Mass: 257.3507
• Monoisotopic Mass: 257.08743511
• SMILES: c1ccc2c(c1)N(c1c(S2)cccc1)CC(O)C
• Canonical SMILES: CC(CN1c2ccccc2Sc2c1cccc2)O
• InChI: InChI=1S/C15H15NOS/c1-11(17)10-16-12-6-2-4-8-14(12)18-15-9-5-3-7-13(15)16/h2-9,11,17H,10H2,1H3
• InChIKey: OOARYLWNROHOKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(10H-phenothiazin-10-yl)propan-2-ol
• IUPAC Traditional name: 1-(phenothiazin-10-yl)propan-2-ol
• Synonyms: α-Methyl-10H-phenothiazine-10-ethanol; 10-(β-Hydroxypropyl)phenothiazine; α-Methyl-phenothiazine-10-ethanol

Database IDs

• CAS Number: 32209-47-5
• PubChem SID: 164230202
• PubChem CID: 377558

CALCULATED PROPERTIES

• Acid pKa: 15.259145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5788243
• LogD (pH = 7.4): 3.5788243
• Log P: 3.5788243
• Molar Refractivity: 76.7781 cm^3
• Polarizability: 29.523664 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Brown Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M326370

A promethazine (P757000) metabolite.

REFERENCES

• Clement, B. A. & Beckett, A. H.; Xenobiotica 11, 609 (1981)