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CAS No. : | 764-67-0 | MDL No. : | |
Formula : | C16H32O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 272.42 | Pubchem ID : | - |
Synonyms : |
2-Hydroxyhexadecanoic acid;2-Hydroxy C16:0 fatty acid
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.94 |
Num. rotatable bonds : | 14 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 81.96 |
TPSA : | 57.53 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -3.54 cm/s |
Log Po/w (iLOGP) : | 3.09 |
Log Po/w (XLOGP3) : | 6.23 |
Log Po/w (WLOGP) : | 4.52 |
Log Po/w (MLOGP) : | 3.31 |
Log Po/w (SILICOS-IT) : | 4.52 |
Consensus Log Po/w : | 4.34 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -4.53 |
Solubility : | 0.00804 mg/ml ; 0.0000295 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -7.22 |
Solubility : | 0.0000163 mg/ml ; 0.0000000597 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -4.38 |
Solubility : | 0.0114 mg/ml ; 0.000042 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.99 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Examples of suitable alpha hydroxy acids include but are not limited to: ... alpha hydroxynonanoic acid alpha hydroxydecanoic acid alpha hydroxyundecanoic acid alpha hydroxytetradecanoic acid alpha hydroxyhexadecanoic acid alpha hydroxyoctadecanoic acid alpha hydroxyoctaeicosanoic acid; dihydroxybutanedioic acid (tartaric acid) ... | ||
Suitable examples of which include: ... alpha-hydroxyhexanoic acid alpha-hydroxyoctanoic acid alpha-hydroxydecanoic acid alpha-hydroxytetradecanoic acid alpha-hydroxyhexadecanoic acid alpha-hydroxyoctadecanoic acid alpha-hydroxyeicosanoic acid alpha-hydroxyhexacosanoic acid, and ... | ||
The method according to claim 10 wherein the 2-hydroxycarboxylic C2-C30is selected from the group consisting of: ... 2-hydroxynonanoic acid; 2-hydroxydecanoic acid; 2-hydroxyundecanoic acid; 2-hydroxytetradecanoic acid; 2-hydroxyhexadecanoic acid; 2-hydroxyoctadecanoic acid; 2-hydroxytetradocosanoic acid; 2-hydroxyhexadocosanoic acid; and ... |
Suitable examples of which include: ... hydroxyhexanoic acid hydroxyoctanoic acid hydroxydecanoic acid hydroxytetradecanoic acid hydroxyhexadecanoic acid hydroxyoctadecanoic acid hydroxyeicosanoic acid hydroxyhexacosanoic acid, and ... | ||
Examples of 2-hydroxyalkanoic acids include: ... 2-hydroxydecanoic acid 2-hydroxytetradecanoic acid 2-hydroxyhexadecanoic acid 2-hydroxyoctadecanoic acid | ||
Suitable examples of which include: ... alpha-hydroxyhexanoic acid alpha-hydroxyoctanoic acid alpha-hydroxydecanoic acid alpha-hydroxytetradecanoic acid alpha-hydroxyhexadecanoic acid alpha-hydroxyoctadecanoic acid alpha-hydroxyeicosanoic acid alpha-hydroxyhexacosanoic acid, and ... |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane; at 0 - 20℃; | To a stirred solution of 2-hydroxy-hexadecanoic acid (2.0 mmol) and the ester of 4-amino-butanoate (2.0 mmol) in CH2Cl2 (20 niL), Et3N (6.2 ml, 4.4 mmol) and subsequently WSCI (0.42 g, 2.2 mmol) and HOBt (0.32 g, 2.0 mmol) were added at 0C. The reaction mixture was stirred for 1 h at 00C and overnight at room temperature. The solvent was evaporated under reduced pressure and EtOAc (20 mL) was added. The organic layer was washed consecutively with brine, 1 N HCl, brine, 5% NaHCO3, and brine, dried over Na2SO4 and evaporated under reduced pressure. The residue was purified by column chromatography using CHCl3-MeOH (95:5) as the eluent. EPO <DP n="16"/>[0049] Ethyl 4-[(2-hydroxyhexadecanoyl)amino]butanoate Yield 72%; 1H NMR: delta 6.68 (IH, t, J = 7 Hz, NH)5 4.13 (3H, m, CH, COOCH2CH3), 3.34 (2H, m, CH2NH), 2.68 (IH, b, OH), 2.32 (2H, t, J = 7 Hz, CH2COO), 1.80-1.58 (4H, m, CH2CH2COO5 CH2CH), 1.45-1.23 (27H, m, 12xCH2, COOCH2CH3), 0.85 (3H, t, J = 7 Hz, CH3); 13C NMR: delta 174.0, 173.8, 72.2, 60.6, 38.5, 34.9, 31.9, 31.7, 31.4, 29.7, 29.6, 29.5, 29.4, 29.3, 25.0, 24.6, 22.7, 14.1. Anal, calcd. for C22H43NO4 (385.58): C, 68.53; H, 11.24; N, 3.63. Found: C, 68.12; H, 11.32; N, 3.48. |
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