| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 16 | No |
Popular Name: 3,5-Dimethoxy-4-hydroxycinnamic acid 3,5-Dimethoxy-4-hydroxycinnamic …
Find On: PubMed — Wikipedia — Google
CAS Numbers: 530-59-6 , 7362-37-0 , [530-59-6]
"3,5-Dimethoxy-4-hydroxycinnamic acid, 98% [predominantly trans isomer]"
(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid; sinapinic acid
3,5-DIMETHOXY-4-HYDROXY-TRANS-CINNAMIC ACID
3,5-Dimethoxy-4-hydroxycinnamic acid (Sinapinic acid)
3,5-Dimethoxy-4-Hydroxycinnamic Acid [530-59-6]; (Sinapinic acid)
3,5-Dimethoxy-4-hydroxycinnamic Acid [Matrix for MALDI-TOF/MS]
3,5-Dimethoxy-4-hydroxycinnamic acid(Sinapinic acid)
3,5-Dimethoxy-4-hydroxycinnamic acid, 98%
3,5-Dimethoxy-4-hydroxycinnamic acid, 98%, predominantly trans isomer
3,5-Dimethoxy-4-hydroxycinnamic acid; C00482; Sinapate; Sinapic acid
3,5-dimethoxy-4-hydroxycinnamic acid; Sinapinic acid; bmse010209
3,5-DIMETHOXY-4-HYDROXYCINNAMIC ACID; [530-59-6]
3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylic acid
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
4-Hydroxy-3,5-dimethoxycinnamic acid
4-Hydroxy-3,5-dimethoxycinnamic acid, 98%
| 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) | 1.26 | 2.4 | -49.65 | 1 | 5 | -1 | 79 | 223.204 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 188 - 190 | Enamine Building Blocks |
| MP | 188...190 | Enamine Building Blocks |
| MP | 202 | TCI |
| MP | 202-203o C | Indofine |
| MP | 202° (dec.) | Oakwood Chemical |
| Mp [°C] | 203 - 205 | Acros Organics |
| MP | 203-205 °C (dec.)(lit.) | Indofine |
| UniProt Database Links | 4CL4_ARATH; AA5GT_DIACA; AL2C4_ARATH; CGT_FRAAN; COMT1_AMMMJ; COMT1_CAPAN; COMT1_CAPCH; COMT1_CATRO; COMT1_CLABR; COMT1_COFCA; COMT1_EUCGL; COMT1_EUCGU; COMT1_MAIZE; COMT1_MEDSA; COMT1_OCIBA; COMT1_POPKI; COMT1_POPTM; COMT1_PRUDU; COMT1_ROSCH; COMT1_SACOF | ChEBI |
| ALOGPS_SOLUBILITY | 6.31e-01 g/l | DrugBank-experimental |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 98% | Fluorochem |
| UniProt Database Links | AL2C4_ARATH; CGT_FRAAN; COMT1_AMMMJ; COMT1_CAPAN; COMT1_CAPCH; COMT1_CATRO; COMT1_CLABR; COMT1_COFCA; COMT1_EUCGL; COMT1_EUCGU; COMT1_MAIZE; COMT1_MEDSA; COMT1_OCIBA; COMT1_POPKI; COMT1_POPTM; COMT1_PRUDU; COMT1_ROSCH; COMT1_SACOF; COMT1_ZINVI; COMT2_OCIB | ChEBI |
| Melting_Point | ca 195? dec. | Alfa-Aesar |
| Melting_Point | ca 195° dec. | Alfa-Aesar |
| Patent Database Links | EP1602652; US2004258743; US2007184114; WO2007098022 | ChEBI |
| SOLUBILITY | H2O: slightly soluble | Indofine |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; 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 | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system 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 |
| SOLUBILITY | Soluble in Methanol or acetone | Indofine |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z102317-1-O | Brain (cluster #1 Of 2), Other | Other | 4770 | 0.47 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z102317 | Z102317 | Brain | 4770 | 0.47 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.