5-[5-methoxy-2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]pyrazin-2-amine

• ChemBase ID: 291240
• Molecular Formular: C13H10F3N5O
• Molecular Mass: 309.2466096
• Monoisotopic Mass: 309.08374463
• SMILES: Nc1ncc(n2c(C(F)(F)F)nc3cc(OC)ccc23)nc1
• Canonical SMILES: COc1ccc2c(c1)nc(n2c1cnc(cn1)N)C(F)(F)F
• InChI: InChI=1S/C13H10F3N5O/c1-22-7-2-3-9-8(4-7)20-12(13(14,15)16)21(9)11-6-18-10(17)5-19-11/h2-6H,1H3,(H2,17,18)
• InChIKey: JGTMMGWTMNCAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-methoxy-2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]pyrazin-2-amine
• IUPAC Traditional name: 5-[5-methoxy-2-(trifluoromethyl)-1,3-benzodiazol-1-yl]pyrazin-2-amine
• Synonyms: 5-(5-Methoxy-2-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)pyrazin-2-amine

Database IDs

• CAS Number: 950845-99-5
• MDL Number: MFCD11865099
• PubChem SID: 180676771
• PubChem CID: 53487871

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8853891
• LogD (pH = 7.4): 1.8861898
• Log P: 1.8862
• Molar Refractivity: 82.8898 cm^3
• Polarizability: 27.243364 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%