| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 8th, 2004 | 13 | Yes |
Popular Name: D-(-)-Quinic acid D-(-)-Quinic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 77-95-2 , CAS# 77-95-2 , [77-95-2]
(-)-quinate; (-)-quinic acid; 77-95-2; L-quinate; QUINATE
(-)-Quinic acid; D-Quinic acid
(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
(1S,3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic 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) | -2.33 | -4.56 | -47.5 | 4 | 6 | -1 | 121 | 191.159 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 162-167? | Alfa-Aesar |
| Melting_Point | 162-167° | Alfa-Aesar |
| MP | 165-170 °C | Indofine |
| MP | 166 | TCI |
| Mp [°C] | 166 - 168 | Acros Organics |
| UniProt Database Links | 3DHQ1_ASPFC; 3DHQ1_ASPFN; 3DHQ1_ASPFU; 3DHQ1_ASPTN; 3DHQ1_NECH7; 3DHQ1_NEOFI; 3DHQ2_ASPFC; 3DHQ2_ASPFN; 3DHQ2_ASPFU; 3DHQ2_ASPTN; 3DHQ2_NECH7; 3DHQ2_NEOFI; 3DHQ_ASPCL; 3DHQ_ASPOR; 3DHQ_BOTFB; 3DHQ_CANAL; 3DHQ_CANDC; 3DHQ_CANTT; 3DHQ_CLAL4; 3DHQ_DEBHA; 3DH | ChEBI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
| Patent Database Links | US2004092015 | ChEBI |
| PUBCHEM_PATENT_ID | WO1997035985A1 | IBM Patent Data |
| MP | ~ 169o C | Indofine |
