| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 28th, 2004 | 6 | No |
Popular Name: Crotonic acid Crotonic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 107-93-7 , 3724-65-0 , 50297-40-0 , 503-64-0 , 59471-15-7 , 6117-91-5 , 96-33-3 , [3724-65-0]
2-Butenoate; 2-Butenoic acid; 3-Methylacrylic acid; 3724-65-0; C01771; Crotonic acid
3-chloro-N-(3-hydroxy phenyl)propanamide
CHEBI:19484; CHEBI:19485; CHEBI:1027
Crotonic Acid [107-93-7]; (trans-2-Butenoic acid)
| 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) | 0.45 | 2.49 | -48.38 | 0 | 2 | -1 | 40 | 85.082 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.01e+02 g/l | DrugBank-experimental |
| Boiling_Point | 128?/100mm | Alfa-Aesar |
| Boiling_Point | 128°/100mm | Alfa-Aesar |
| BP | 180-181° | Oakwood Chemical |
| BP [°C] | 185 | Acros Organics |
| MP | 70-72° | Oakwood Chemical |
| Melting_Point | 70-74? | Alfa-Aesar |
| Melting_Point | 70-74° | Alfa-Aesar |
| MP | 71 | TCI |
| MP | 71-73o C | Indofine |
| Mp [°C] | 72 | Acros Organics |
| MP | 72 °C | Indofine |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Hazard | C: Corrosive | Acros Organics |
| UniProt Database Links | DBR_TOBAC | ChEBI |
| Patent Database Links | EP1082121; WO2005080354 | ChEBI |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H314: Causes severe skin burns and eye damage; H312: Harmful in contact with skin; H318: Causes serious eye damage | 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 |
| R phrase | R21/22: Harmful in contact with skin and if swallowed. | Acros Organics |
| R phrase | R21/22: Harmful in contact with skin and if swallowed.; 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 |
| UniProt Database Links | SLDA_CRYAB | ChEBI |
| Patent Database Links | US2005181950; US2008255233; WO2007106597 | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50594-8-O | Mus Musculus (cluster #8 Of 9), Other | Other | 220 | 1.55 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50594 | Z50594 | Mus Musculus | 220 | 1.55 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.