| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 9 | Yes |
Popular Name: Isonicotinic acid Isonicotinic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 104316-83-8 , 13602-12-5 , 16887-79-9 , 498-94-2 , 55-22-1 , N/A , [55-22-1]
| 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) | 0.56 | 3.31 | -43.77 | 0 | 3 | -1 | 53 | 122.103 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 0.56 | 3.76 | -51.48 | 1 | 3 | 0 | 54 | 123.111 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP [°C] | 260 (p=15 torr) | Acros Organics |
| Boiling_Point | 260?/15mm | Alfa-Aesar |
| Boiling_Point | 260°/15mm | Alfa-Aesar |
| Mp [°C] | 310 - 315 | Acros Organics |
| MP | 315 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 98% | Fluorochem |
| UniProt Database Links | AAUA_ALCFA; AAUB_ALCFA; SNAK1_SOLTU | ChEBI |
| Melting_Point | ca 310? subl. | Alfa-Aesar |
| Melting_Point | ca 310° subl. | Alfa-Aesar |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H319: Causes serious eye irritation | Acros Organics |
| P phrase | P280: Wear eye protection/face protection | Acros Organics |
| P phrase | P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P302 + P352: IF ON SKIN: Wash with plenty of soap and water | Acros Organics |
| R phrase | R36/38: Irritating to eyes and skin. | Acros Organics |
| Patent Database Links | US2003082830; US2005249784; US2005267104; US2007264369; WO2005028473; WO2005054249; WO2005056550; WO2006043075 | ChEBI |
| Hazard | XI: Irritant | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.