| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 13th, 2008 | 11 | No |
Popular Name: trans-Cinnamic acid trans-Cinnamic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 10/3/140 , 140-10-3 , 16089-48-8 , 538-42-1 , 621-82-9 , [140-10-3] , [16089-48-8] , [621-82-9]
(2E)-3-phenylprop-2-enoic acid
(E)-Cinnamate; 140-10-3; C00423; trans-Cinnamate; trans-Cinnamic acid
621-82-9; Benzeneacrylic acid; C10438; Cinnamic acid
bmse000124; trans-Cinnamate; trans-Cinnamic acid
CHEBI:10955; CHEBI:12871; CHEBI:12879; CHEBI:27072
Trans-Cinnamic Acid [140-10-3]; (3-Phenyl-2-Propenoic 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) | 1.91 | 6.34 | -48.78 | 0 | 2 | -1 | 40 | 147.153 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 131 - 136 | Acros Organics |
| MP | 133 °C(lit.) | Indofine |
| Melting_Point | 133-136? | Alfa-Aesar |
| Melting_Point | 133-136° | Alfa-Aesar |
| MP | 133° | Oakwood Chemical |
| MP | 135 | TCI |
| Boiling_Point | 147?/4mm | Alfa-Aesar |
| Boiling_Point | 147°/4mm | Alfa-Aesar |
| MP | 30 - 32 | Enamine Building Blocks |
| MP | 30...32 | Enamine Building Blocks |
| BP [°C] | 300 | Acros Organics |
| UniProt Database Links | 4CL1_ARATH; 4CL2_ARATH; 4CL3_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 |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Target | Calcitonin receptor(P30988)&Proto-oncogene tyrosine-protein kinase Src(P12931) | Herbal Ingredients Targets |
| UniProt Database Links | CGT_FRAAN; FLDA_CLOSG; GH312_ARATH; HCAE_ECO57; HCAE_ECOHS; HCAE_ECOLI; HCAE_PHOLL; HCAE_SHIBS; HCAE_SHIF8; HCAE_SHIFL; HCAE_SHISS; HCAF_ECO24; HCAF_ECO55; HCAF_ECO57; HCAF_ECO5E; HCAF_ECO7I; HCAF_ECO8A; HCAF_ECOBW; HCAF_ECODH; HCAF_ECOHS; HCAF_ECOLC; HCA | ChEBI |
| PUBCHEM_PATENT_ID | EP0044541A1; EP0398179A1; EP0398179B1; EP0470665A1; EP0470665B1; EP0725059A1; EP0812829A1; EP0832091A1; EP0973778A1; US3995055; US4402975; US4433152; US5116855; US5118695; US5700826; US5707994; US6048854; US6090797; WO1996040705A1; WO1998040385A1; WO19990 | IBM Patent Data |
| PUBCHEM_PATENT_ID | EP0264234A1; US4720559 | IBM Patent Data |
| Patent Database Links | EP0893119; EP1493439; EP1506772; EP1520590; EP1757284; EP1767223; EP1782792; EP1842539; EP1859835; EP1927350; US2004229869; US2004258743; US2005054632; US2005070597; US2006189654; US2007149495; US2007196308; US2007219275; US2007243143; US2007244161; US200 | ChEBI |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye 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 |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HCAR2-3-E | HM74 Nicotinic Acid GPCR (cluster #3 Of 4), Eukaryotic | Eukaryotes | 4900 | 0.68 | Binding ≤ 10μM |
| Z50594-8-O | Mus Musculus (cluster #8 Of 9), Other | Other | 180 | 0.86 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HCAR2_HUMAN | Q8TDS4 | Nicotinic Acid Receptor 1, Human | 4900 | 0.68 | Binding ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 180 | 0.86 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Class A/1 (Rhodopsin-like receptors) | |
| G alpha (i) signalling events | |
| Hydroxycarboxylic acid-binding receptors |
