| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 11 | Yes |
Popular Name: 3-Phenylpropionic acid 3-Phenylpropionic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 140-11-4 , 208105-83-3 , 286367-71-3 , 501-52-0 , 701-97-3 , [501-52-0]
3-PHENYLPROPIONIC ACID-2,3-13C2
3-PHENYLPROPIONICACID-2,3-13C2
CHEBI:26002; CHEBI:43112; CHEBI:8103; CHEBI:26005
| 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) | 1.88 | 5.72 | -46.16 | 0 | 2 | -1 | 40 | 149.169 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.70e+00 g/l | DrugBank-experimental |
| BP [°C] | 279 - 281 | Acros Organics |
| BP | 280 | TCI |
| Boiling_Point | 280? | Alfa-Aesar |
| Boiling_Point | 280° | Alfa-Aesar |
| MP | 47 - 49 | Enamine Building Blocks |
| Mp [°C] | 47 - 50 | Acros Organics |
| Melting_Point | 47-50? | Alfa-Aesar |
| Melting_Point | 47-50° | Alfa-Aesar |
| MP | 47...49 | Enamine Building Blocks |
| MP | 48 | TCI |
| mp | 49 | MolMall (formerly Molecular Diversity Preservation International) |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 98% | Fluorochem |
| UniProt Database Links | ACDH_ECO24; ACDH_ECO55; ACDH_ECO57; ACDH_ECO5E; ACDH_ECO7I; ACDH_ECO81; ACDH_ECO8A; ACDH_ECOBW; ACDH_ECOHS; ACDH_ECOLC; ACDH_ECOLI; ACDH_ECOLU; ACDH_ECOSE; ACDH_ECOSM; ACDH_ERWCT; ACDH_KLEP3; ACDH_KLEP7; ACDH_SHISS; APCA_AROAE; APCB_AROAE; APCC_AROAE; APC | ChEBI |
| Patent Database Links | EP0802183; EP0903343; EP0994105; EP1157726; EP1184366; EP1676833; EP1745791; EP1875816; EP1886677; EP1988085; US2003187068; US2004236147; US2005277685; US2006116383; US2006172983; US2007129561; US2007142472; US2007264241; US2008171004; WO2005003116; WO200 | 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 |
| 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 |
No pre-computed analogs available. Try a structural similarity search.