| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 13 | Yes |
Popular Name: Azelaic acid Azelaic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: , 123-99-9 , [123-99-9]
0C50D8EC-0DB0-4F24-8EFC-2919E1F0D9BF
1,7-Heptanedicarboxylic acid; 123-99-9; Azelaic acid; C08261; Nonanedioic acid
123-99-9; Azelaic acid (USAN/INN); Azelex (TN); D03034; Finacea (TN)
17265-13-3 (di-hydrochloride salt)
17356-30-8 (mono-hydrochloride salt)
19619-43-3 (unspecified potassium salt)
27825-99-6 (unspecified hydrochloride salt)
4-02-00-02055 (Beilstein Handbook Reference)
52457-54-2 (di-potassium salt)
Azelaic acid, 85-90%, tech., flakes
Azelaic acid, 85-90%, tech., flakes
CPD0-1265; azelaic acid; azelate; nonanedioic acid
InChI=1/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13
| 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) | 1.87 | 7.45 | -96.09 | 0 | 4 | -2 | 80 | 186.207 | 8 | ↓ |
| Lo Low (pH 4.5-6) | 1.87 | 5.47 | -49.02 | 1 | 4 | -1 | 77 | 187.215 | 8 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 103 | TCI |
| MP | 108 | TCI |
| M.P | 109-111 °C | Indofine |
| ALOGPS_SOLUBILITY | 2.28e+00 g/l | DrugBank-approved |
| BP [°C] | 237 (p=15 torr) | Acros Organics |
| Boiling_Point | 286?/100mm | Alfa-Aesar |
| Boiling_Point | 286°/100mm | Alfa-Aesar |
| BP | 306 | TCI |
| BP | 360 | TCI |
| MP | 79 - 81 | Enamine Building Blocks |
| MP | 79...81 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Mp [°C] | 98 - 103 | Acros Organics |
| Indications | acne | KeyOrganics Bioactives |
| Therapy | antiacne, antiproliferative agent | SMDC Iconix |
| Melting_Point | ca 102? | Alfa-Aesar |
| Melting_Point | ca 102° | Alfa-Aesar |
| UniProt Database Links | DCDA_METJA; DIRL1_ARATH; ERLL1_ARATH | ChEBI |
| Patent Database Links | EP0962459; EP1614430; EP1685843; EP1731142; EP1813312; EP1818058; EP1857097; EP1859835; EP1867318; US2002048798; US2005249784; US2007184003; US2007184098; US2007207222; US2007218091; US2007219263; US2007225301; US2007248658; US2007249571; US2007253911; US | ChEBI |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
| SOLUBILITY | Stable. Combustible. Incompatible with bases, strong oxidizing agents. | Indofine |
