| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 28th, 2004 | 5 | Yes |
Popular Name: Imidazole Imidazole
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1074-59-5 , 1467-16-9 , 288-32-4 , 5587-42-8 , 6923-01-9 , [1467-16-9]
1,3-Diaza-2,4-Cyclopentadiene [288-32-4]; (Imidazole)
1,3-Diaza-2,4-cyclopentadiene, high purity
1,3-Diaza-2,4-Cyclopentadiene, High Purity [288-32-4]; (Imidazole high purity)
1,3-DIAZA-2,4-CYCLOPENTADIENE, HIGH PURITY; [288-32-4]
1,3-DIAZA-2,4-CYCLOPENTADIENE; [288-32-4]
1,3-Diazole; 288-32-4; C01589; Glyoxaline; Imidazole
288-32-4; IMIDAZOLE-RING; imidazole
Imidazole Zone Refined (number of passes:30)
| 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) | -0.07 | 2.14 | -6.64 | 1 | 2 | 0 | 29 | 68.079 | 0 | ↓ |
| Mid Mid (pH 6-8) | -0.07 | 2.68 | -31.31 | 2 | 2 | 1 | 30 | 69.087 | 0 | ↓ |
| Mid Mid (pH 6-8) | -0.07 | 3.75 | -4.16 | 2 | 2 | 0 | 30 | 69.087 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP [°C] | 255 - 256 | Acros Organics |
| BP | 256 | TCI |
| Boiling_Point | 256? | Alfa-Aesar |
| Boiling_Point | 256° | Alfa-Aesar |
| Mp [°C] | 284 | Acros Organics |
| Mp [°C] | 86 - 90 | Acros Organics |
| Melting_Point | 88-92? | Alfa-Aesar |
| Melting_Point | 88-92° | Alfa-Aesar |
| M.P | 89 - 91 C | Indofine |
| MP | 89-91° | Fluorochem |
| MP | 90 | TCI |
| MP | 92 | TCI |
| Purity | 95% | Fluorochem |
| Purity | 99% | Fluorochem |
| UniProt Database Links | AKIRN_DROME; CDK9_HUMAN; CEP1_CAEEL; CPCS1_NOSS1; DOSC_ECOLI; DPH2_METJA; DPH2_PYRHO; ENPP7_HUMAN; FADD_DROME; FADD_DROPS; HALL_DICDI; HIM14_CAEEL; HIS3_ARATH; HIS41_PHOLL; HIS41_RUEPO; HIS41_RUEST; HIS42_PHOLL; HIS42_RUEPO; HIS42_RUEST; HIS4_ACAM1; HIS4_ | ChEBI |
| Notes | Assay (by titration) 99%White crystalsBiological buffer - useful range 6.2-7.8 | Apollo Scientific Bioactives |
| Notes | Assay (by titration) 99+% Water (by Karl Fischer) <1.0%White crystalsBiological buffer | Apollo Scientific Bioactives |
| Hazard | C: Corrosive | Acros Organics |
| UniProt Database Links | CDK9_HUMAN; CPCS1_NOSS1; DOSC_ECOLI; DPH2_METJA; DPH2_PYRHO; ENPP7_HUMAN; HIS3_ARATH; HIS41_PHOLL; HIS41_RUEPO; HIS41_RUEST; HIS42_PHOLL; HIS42_RUEPO; HIS42_RUEST; HIS4_ACAM1; HIS4_ACIAC; HIS4_ACIAD; HIS4_ACIB3; HIS4_ACIB5; HIS4_ACIBC; HIS4_ACIBS; HIS4_AC | ChEBI |
| PUBCHEM_PATENT_ID | EP0008428A2; EP0014572A2; EP0018268A2; EP0021631A1; EP0025443A1; EP0037382A2; EP0038444A2; EP0039439A2; EP0044059A1; EP0047470A1; EP0047471A1; EP0047472A1; EP0064412A2; EP0072217A2; EP0076140A2; EP0080631A1; EP0081689A1; EP0084637A2; EP0085907A1; EP009456 | IBM Patent Data |
| PUBCHEM_PATENT_ID | EP0218093A1; EP0345635A1; EP0555068A1; EP0555068B1; EP0567967A1; EP0567967B1; EP0620818A1; EP0748852A3; EP0860428A2; EP0860428A3; EP0880502A1; EP0937708A2; EP0976744A1; EP0980864A2; EP0986562A1; EP0994110A1; EP1020467A1; US3936419; US3939115; US4043973; U | IBM Patent Data |
| Patent Database Links | EP0771800; EP0780392; EP0791849; EP0796866; EP0806419; EP0812845; EP0826685; EP0841063; EP0844243; EP0855391; EP0860438; EP0889044; EP0897920; EP0906927; EP0918296; EP0919554; EP0922698; EP0924202; EP0933364; EP0943615; EP0957098; EP0965583; EP0965584; EP | ChEBI |
| Patent Database Links | EP0775703; EP0965583; EP0965584; EP1033731; EP1075005; EP1089305; EP1134759; EP1201657; EP1256576; EP1267369; EP1271581; EP1293997; EP1414088; EP1614410; EP1721900; EP1795188; EP1872799; EP1911829; EP1921056; EP1935483; EP1950255; EP1970119; US2003114508 | ChEBI |
| Patent Database Links | EP1254890; EP1270551; EP1734044; EP1870405; GB2261434; US2003134286; US2003176439; US2004186061; US2005085652; US2005113346; US2006172358; US2006199223; US2006199833; US2007260299; WO2006078809 | ChEBI |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H314: Causes severe skin burns and eye damage; H360D: May damage the unborn child | 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; H302: Harmful if swallowed; H312: Harmful in contact with skin; H332: Harmful if inhaled | Acros Organics |
| 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 |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting | Acros Organics |
| P phrase | 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 for several minutes. Remove contact lenses, if present and easy to do. Continue r | 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 |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R34: Causes burns.; R61: May cause harm to the unborn child. | 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 |
| S phrase | S6A: Keep under nitrogen. | Acros Organics |
| S phrase | S6A: Keep under nitrogen.; S14C: Keep away from water, acids and alkali.; 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.; S4 | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
| Hazard | T: Toxic; C: Corrosive | Acros Organics |
| PUBCHEM_PATENT_ID | US5922725; WO1996033191A1 | IBM Patent Data |
No pre-computed analogs available. Try a structural similarity search.