| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 8th, 2008 | 16 | Yes |
Popular Name: 1-[3-(Trifluoromethyl)pyrid-2-yl]piperazine 1-[3-(Trifluoromethyl)pyrid-2-yl…
Find On: PubMed — Wikipedia — Google
CAS Numbers: 87394-50-1 , 87394-63-6
"1-(3-Trifluoromethyl-pyridin-2-yl)-piperazine, 98%"
1-(3-(Trifluoromethyl)pyridin-2-yl)piperazine
1-(3-(Trifluoromethyl)pyridin-2-yl)piperazine hydrochloride
1-(3-Trifluoromethyl-pyridin-2-yl)-piperazine
1-[3-(trifluoromethyl)-2-pyridyl]piperazine
1-[3-(trifluoromethyl)-2-pyridyl]piperazine hydrochloride
1-[3-(Trifluoromethyl)pyridin-2-yl]piperazine
1-[3-(Trifluoromethyl)pyridin-2-yl]piperazine 99%
1-[3-(Trifluoromethyl)pyridin-2-yl]piperazine hydrochloride
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.28 | 4.15 | -41.83 | 2 | 3 | 1 | 33 | 232.229 | 2 | ↓ |
| Hi High (pH 8-9.5) | 1.28 | 2.75 | -6.08 | 1 | 3 | 0 | 28 | 231.221 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP | 106°/1.5mm | Matrix Scientific |
| Mp [°C] | 42 - 45 | Acros Organics |
| MP | 45-47° | Oakwood Chemical |
| Purity | 95% | Fluorochem |
| Purity | 97% | Fluorochem |
| Purity | 99% | Fluorochem |
| Hazard | C: Corrosive | Acros Organics |
| H phrase | H318: Causes serious eye damage | Acros Organics |
| H phrase | H318: Causes serious eye damage; H314: Causes severe skin burns and eye damage | Acros Organics |
| Warnings | Irritant | Matrix Scientific |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting | Acros Organics |
| R phrase | R34: Causes burns. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediat | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA1A-1-E | Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2850 | 0.49 | Binding ≤ 10μM |
| ADA2A-2-E | Alpha-2a Adrenergic Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 97 | 0.61 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA2A_BOVIN | Q28838 | Alpha-2a Adrenergic Receptor, Bovin | 97 | 0.61 | Binding ≤ 1μM |
| ADA1A_BOVIN | P18130 | Alpha-1a Adrenergic Receptor, Bovin | 2850 | 0.49 | Binding ≤ 10μM |
| ADA2A_BOVIN | Q28838 | Alpha-2a Adrenergic Receptor, Bovin | 97 | 0.61 | Binding ≤ 10μM |
