3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol hydrochloride

• ChemBase ID: 154084
• Molecular Formular: C26H31Cl3F3NO
• Molecular Mass: 536.8846496
• Monoisotopic Mass: 535.14233232
• SMILES: CCCCN(CCCC)CCC(c1cc2c(cc(cc2Cl)Cl)c2c1ccc(c2)C(F)(F)F)O.Cl
• Canonical SMILES: CCCCN(CCC(c1cc2c(Cl)cc(cc2c2c1ccc(c2)C(F)(F)F)Cl)O)CCCC.Cl
• InChI: InChI=1S/C26H30Cl2F3NO.ClH/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23;/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3;1H
• InChIKey: WANGFTDWOFGECH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol hydrochloride
• IUPAC Traditional name: halofantrine hydrochloride
• Synonyms: Halfan; 1,3-Dichloro-a-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-9-phenanthrenemethanol hydrochloride; Halofantrine hydrochloride; 1,3-Dichloro-a-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-9-phenanthrenemethanol 盐酸盐; Halofantrine 盐酸盐

Database IDs

• CAS Number: 36167-63-2
• EC Number: 252-895-4
• MDL Number: MFCD00879136
• PubChem SID: 162248223
• PubChem CID: 37392

CALCULATED PROPERTIES

• Acid pKa: 14.470627
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.592538
• LogD (pH = 7.4): 5.4610047
• Log P: 8.056956
• Molar Refractivity: 131.6595 cm^3
• Polarizability: 52.36676 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: white to off-white solid

Safety Information

• RTECS: SF7790000
• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C26H30Cl2F3NO · HCl

DETAILS

Sigma Aldrich - H9414

Biochem/physiol Actions
Halofantrine is a blocker of delayed rectifier potassium current via the inhibition of hERG channel.