| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 10 | Yes |
Popular Name: Methyl nicotinate Methyl nicotinate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 50585-89-2 , 93-60-7 , N/A , [93-60-7]
3-Pyridinecarboxylic acid, methyl ester
93-60-7; D04991; Heat spray (TN); Methyl nicotinate (USAN)
Methyl nicotinate;Methyl 3-pyridinecarboxylate
| 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) | 0.53 | 3.38 | -6.29 | 0 | 3 | 0 | 39 | 137.138 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP | 204° | Oakwood Chemical |
| Boiling_Point | 208-210? | Alfa-Aesar |
| Boiling_Point | 208-210° | Alfa-Aesar |
| BP [°C] | 209 | Acros Organics |
| Mp [°C] | 38 - 43 | Acros Organics |
| Melting_Point | 40-44? | Alfa-Aesar |
| Melting_Point | 40-44° | Alfa-Aesar |
| MP | 42 - 43 | Enamine Building Blocks |
| MP | 42-44° | Oakwood Chemical |
| MP | 42...43 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| Purity | 97% | APIChem |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H319: Causes serious eye irritation | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| P phrase | P302+ P352: IF ON SKIN: Wash with plenty of soap and water | Acros Organics |
| P phrase | P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present | Acros Organics |
| R phrase | R36/38: Irritating to eyes and skin. | 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.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| Hazard | XI: Irritant | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.