1-[(2-hydroxyethyl)amino]-3-(10H-phenothiazin-10-yl)propan-2-ol

• ChemBase ID: 14471
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: c12N(c3c(Sc1cccc2)cccc3)CC(CNCCO)O
• Canonical SMILES: OCCNCC(CN1c2ccccc2Sc2c1cccc2)O
• InChI: InChI=1S/C17H20N2O2S/c20-10-9-18-11-13(21)12-19-14-5-1-3-7-16(14)22-17-8-4-2-6-15(17)19/h1-8,13,18,20-21H,9-12H2
• InChIKey: DYMIJVHRNQRZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-hydroxyethyl)amino]-3-(10H-phenothiazin-10-yl)propan-2-ol
• IUPAC Traditional name: 1-[(2-hydroxyethyl)amino]-3-(phenothiazin-10-yl)propan-2-ol
• Synonyms: 1-(2-Hydroxy-ethylamino)-3-phenothiazin-10-yl-propan-2-ol

Database IDs

• MDL Number: MFCD02157461
• PubChem SID: 160977778
• PubChem CID: 3144939

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.8451492
• LogD (pH = 7.4): 0.66259617
• Log P: 2.167511
• Molar Refractivity: 91.0462 cm^3
• Polarizability: 35.339115 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.463877
• H Acceptors: 4
• H Donor: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false