3-bromo-4-{[4,5-dihydro(4,4,5,5-2H4)-1H-imidazol-2-yl]amino}-5-fluorophenol

• ChemBase ID: 171288
• Molecular Formular: C9H9BrFN3O
• Molecular Mass: 274.0896632
• Monoisotopic Mass: 272.99130214
• SMILES: c1(c(c(cc(c1)O)F)NC1=NCCN1)Br
• Canonical SMILES: Oc1cc(F)c(c(c1)Br)NC1=NCCN1
• InChI: InChI=1S/C9H9BrFN3O/c10-6-3-5(15)4-7(11)8(6)14-9-12-1-2-13-9/h3-4,15H,1-2H2,(H2,12,13,14)
• InChIKey: QTQCLVCVYUEIOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-{[4,5-dihydro(4,4,5,5-^2H₄)-1H-imidazol-2-yl]amino}-5-fluorophenol
• IUPAC Traditional name: 3-bromo-5-fluoro-4-[(4,4,5,5-^2H₄)-1H-imidazol-2-ylamino]phenol
• Synonyms: N-(2-Bromo-4-hydroxy-6-fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine-d4; 4-Hydroxy Romifidine-d4

Database IDs

• PubChem SID: 164227198
• PubChem CID: 71749333

CALCULATED PROPERTIES

• Acid pKa: 8.531202
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.21473238
• LogD (pH = 7.4): 1.2479321
• Log P: 1.5080057
• Molar Refractivity: 59.2993 cm^3
• Polarizability: 21.470224 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H953407

A labelled hydroxylated analog of Romifidine (R640050): an α2 agonist use as a sedative and analgesic.