| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 14 | No |
Popular Name: Ferulic acid Ferulic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1135-24-6 , 171876-65-6 , 24276-84-4 , 32928-67-9 , 537-73-5 , 537-98-4 , CAS# 1135-24-6 , [171876-65-6] , [24276-84-4] , [537-98-4]
(2E)-3-(4-hydroxy-3-methoxyphenyl)acrylic acid
(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
(E)-3-(4-Hydroxy-3-methoxyphenyl)acrylic acid
2-propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (2E)-
3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID
3-(4-Hydroxy-3-methoxyphenyl)acrylic acid
3-Hydroxy-4-methoxycinnamic acid
4-​Hydroxy-​3-​methoxycinnamic acid
4-Hydroxy-3-methoxycinnamic acid
4-Hydroxy-3-methoxycinnamic acid, 99%
4-hydroxy-3-methoxycinnamic acid; Ferulic acid; bmse010211
4-Hydroxy-3-methoxycinnamicacid
CHEBI:29100; CHEBI:42445; CHEBI:5046; CHEBI:24030; CHEBI:14260
Ferulic Acid [1135-24-6]; (4-Hydroxy-3-methoxycinnamic acid)
HYDROXYMETHOXYPHENYLACRYLICACI
Piperazine 3-(4-hydroxy-3-methoxyphenyl)acrylate
Sodium 3-(4-hydroxy-3-methoxyphenyl)acrylate
trans-4-Hydroxy-3-methoxycinnamic 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) | 1.25 | 3.5 | -48.23 | 1 | 4 | -1 | 70 | 193.178 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 168-172 °C(lit.) | Indofine |
| Mp [°C] | 169 - 173 | Acros Organics |
| MP | 169-173° | Matrix Scientific |
| Melting_Point | 170-175? | Alfa-Aesar |
| Melting_Point | 170-175° | Alfa-Aesar |
| MP | 172-175° | Oakwood Chemical |
| MP | 173 | TCI |
| MP | 173.6-174o C | Indofine |
| UniProt Database Links | 4CL4_ARATH; AL2C4_ARATH; ANGS_PASSA; 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 | 9.06e-01 g/l | DrugBank-experimental |
| Purity | 95% | Fluorochem |
| Purity | 97% | APIChem |
| Purity | 98% | Fluorochem |
| Therapy | antineoplastic, choleretic, food preservative | SMDC Iconix |
| Patent Database Links | EP1559421; EP1602652; EP1752131; EP1757324; EP1806123; EP1808172; EP1810671; EP1837056; EP1911358; EP1932514; EP1932516; EP1932517; EP1935419; US2002137962; US2003070188; US2003149097; US2004023890; US2004152912; US2004171682; US2004258743; US2006199254 | ChEBI |
| H phrase | H335: May cause respiratory irritation | Acros Organics |
| H phrase | H335: May cause respiratory irritation; H319: Causes serious eye irritation; H315: Causes skin irritation | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| Target | Others | Selleck Chemicals |
| 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 |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-4-E | Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic | Eukaryotes | 2890 | 0.55 | Binding ≤ 10μM |
| CAH12-2-E | Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic | Eukaryotes | 9780 | 0.50 | Binding ≤ 10μM |
| CAH14-4-E | Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic | Eukaryotes | 9430 | 0.50 | Binding ≤ 10μM |
| CAH2-13-E | Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic | Eukaryotes | 2400 | 0.56 | Binding ≤ 10μM |
| CAH5A-6-E | Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic | Eukaryotes | 7040 | 0.52 | Binding ≤ 10μM |
| CAH6-8-E | Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic | Eukaryotes | 8450 | 0.51 | Binding ≤ 10μM |
| CAH7-2-E | Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic | Eukaryotes | 7410 | 0.51 | Binding ≤ 10μM |
| CAH9-3-E | Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic | Eukaryotes | 9870 | 0.50 | Binding ≤ 10μM |
| Z50594-1-O | Mus Musculus (cluster #1 Of 9), Other | Other | 200 | 0.67 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 2890 | 0.55 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 2400 | 0.56 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 9870 | 0.50 | Binding ≤ 10μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 7040 | 0.52 | Binding ≤ 10μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 8450 | 0.51 | Binding ≤ 10μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 7410 | 0.51 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 9780 | 0.50 | Binding ≤ 10μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 9430 | 0.50 | Binding ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 200 | 0.67 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Regulation of gene expression by Hypoxia-inducible Factor | |
| Reversible hydration of carbon dioxide |
