| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 9th, 2008 | 14 | Yes |
Popular Name: 3-(4-methylpiperazin-1-yl)aniline 3-(4-methylpiperazin-1-yl)aniline
Find On: PubMed — Wikipedia — Google
CAS Numbers: 148546-99-0 , [148546-99-0]
"3-(4-Methylpiperazin-1-yl)aniline, 97%"
3-(4-Methylpiperazin-1-yl)aniline 97%
3-(4-Methylpiperazin-1-yl)benzenamine
| 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) | 0.98 | 3.49 | -36.32 | 3 | 3 | 1 | 34 | 192.286 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| Mp [°C] | 98 - 99 | Acros Organics |
| Hazard | C: Corrosive | Acros Organics |
| H phrase | H332: Harmful if inhaled | Acros Organics |
| H phrase | H332: Harmful if inhaled; H314: Causes severe skin burns and eye damage; H302: Harmful if swallowed; H312: Harmful in contact with skin; H318: Causes serious eye damage | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R34: Causes burns. | Acros Organics |
| S phrase | S22: Do not breathe dust. | Acros Organics |
| S phrase | S22: Do not breathe dust.; 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, s | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104290-1-O | Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other | Other | 180 | 0.67 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104290 | Z104290 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 180 | 0.67 | Binding ≤ 1μM |
| Z104290 | Z104290 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 180 | 0.67 | Binding ≤ 10μM |
