2-{2-[3-(trifluoromethyl)phenyl]-1H-imidazol-4-yl}ethan-1-amine; bis(but-2-enedioic acid)

• ChemBase ID: 153960
• Molecular Formular: C20H20F3N3O8
• Molecular Mass: 487.3833096
• Monoisotopic Mass: 487.12024928
• SMILES: c1cc(cc(c1)c1nc(c[nH]1)CCN)C(F)(F)F.C(=C\C(=O)O)/C(=O)O.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.NCCc1c[nH]c(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H12F3N3.2C4H4O4/c13-12(14,15)9-3-1-2-8(6-9)11-17-7-10(18-11)4-5-16;2*5-3(6)1-2-4(7)8/h1-3,6-7H,4-5,16H2,(H,17,18);2*1-2H,(H,5,6)(H,7,8)
• InChIKey: GGDUVPKRZGATLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(trifluoromethyl)phenyl]-1H-imidazol-4-yl}ethan-1-amine; bis(but-2-enedioic acid)
• IUPAC Traditional name: 2-{2-[3-(trifluoromethyl)phenyl]-1H-imidazol-4-yl}ethanamine; bis(butenedioic acid)
• Synonyms: (2-[2-(3-Trifluoromethyl)phenyl)-1H-imidazol-4-yl]ethanamine dimaleate; Compound 39; 2-((3-Trifluoromethyl)phenyl)histamine dimaleate

Database IDs

• CAS Number: 162049-83-4
• MDL Number: MFCD08277024
• PubChem SID: 162248099
• PubChem CID: 71311764

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1122468
• LogD (pH = 7.4): 0.074147925
• Log P: 2.2016475
• Molar Refractivity: 72.7387 cm^3
• Polarizability: 23.55552 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.714241

PROPERTIES

Physical Property

• Solubility: H2O: ~20 mg/mL
• Apperance: off-white powder

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C20H20F3N3O8

DETAILS

Sigma Aldrich - T4951

Biochem/physiol Actions
2-((3-Trifluoromethyl)phe