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[ CAS No. 764-67-0 ] {[proInfo.proName]}

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Chemical Structure| 764-67-0
Chemical Structure| 764-67-0
Structure of 764-67-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 764-67-0 ]

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

Calculated chemistry of [ 764-67-0 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.99

Safety of [ 764-67-0 ]

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:

Application In Synthesis of [ 764-67-0 ]

* 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.

  • Downstream synthetic route of [ 764-67-0 ]

[ 764-67-0 ] Synthesis Path-Downstream   1~85

  • 3
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  • [ 546-67-8 ]
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  • [ 75-36-5 ]
  • [ 16742-52-2 ]
  • 7
  • [ 764-67-0 ]
  • [ 56-81-5 ]
  • 1,2,3-tris-(2-hydroxy-hexadecanoyloxy)-propane [ No CAS ]
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  • [ 186581-53-3 ]
  • [ 764-67-0 ]
  • [ 16742-51-1 ]
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  • [ 108-05-4 ]
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  • [ 16452-51-0 ]
  • [ 105243-32-1 ]
  • [ 95603-89-7 ]
  • 10
  • [ 764-67-0 ]
  • 2-(Trimethylsilyl)ethyl 2-amino-6-O-tert-butyldimethylsilyl-2-deoxy-4-O-diphenoxyphosphinyl-3-O-<(3R)-3-tetradecanoyloxytetradecanoyl>-β-D-glucopyranoside [ No CAS ]
  • (R)-3-Tetradecanoyloxy-tetradecanoic acid (2R,3S,4R,5R,6R)-2-(tert-butyl-dimethyl-silanyloxymethyl)-3-(diphenoxy-phosphoryloxy)-5-(2-hydroxy-hexadecanoylamino)-6-(2-trimethylsilanyl-ethoxy)-tetrahydro-pyran-4-yl ester [ No CAS ]
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  • [ 69319-95-5 ]
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  • 12
  • [ 90-76-6 ]
  • [ 764-67-0 ]
  • [ 541-41-3 ]
  • 2-<(2-ethoxycarbonyloxy)hexadecanoylamino>-2-deoxy-D-glucose [ No CAS ]
  • 13
  • [ 764-67-0 ]
  • [ 976-28-3 ]
  • Phenylboronate of 2-hydroxyhexadecanoic acid [ No CAS ]
  • 14
  • [ 302-17-0 ]
  • [ 764-67-0 ]
  • trans-5-tetradecyl-2-trichloromethyl-1,3-dioxolan-4-one [ No CAS ]
  • cis-5-tetradecyl-2-trichloromethyl-1,3-dioxolan-4-one [ No CAS ]
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  • [ 18263-25-7 ]
  • [ 764-67-0 ]
  • [ 629-56-1 ]
  • 16
  • [ 100-02-7 ]
  • [ 764-67-0 ]
  • 2-Hydroxy-hexadecanoic acid 4-nitro-phenyl ester [ No CAS ]
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  • [ 764-67-0 ]
  • [ 74-88-4 ]
  • [ 16725-36-3 ]
  • 18
  • [ 108-05-4 ]
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  • [ 105243-32-1 ]
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  • [ 108-24-7 ]
  • [ 16742-52-2 ]
  • 21
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  • [ 103-72-0 ]
  • 5-tetradecyl-3-phenyl-2,4-oxazolidinedione [ No CAS ]
YieldReaction ConditionsOperation 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 ...

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  • [ 544-63-8 ]
  • (+-)-acetoxysuccinic acid monoethyl ester [ No CAS ]
  • [ 764-67-0 ]
  • 25
  • DL-2-hydroxy-palmitic acid methyl ester [ No CAS ]
  • [ 764-67-0 ]
  • 26
  • [ 764-67-0 ]
  • [ 64-19-7 ]
  • CrO3 [ No CAS ]
  • [ 1002-84-2 ]
  • 27
  • [ 764-67-0 ]
  • [ 67-64-1 ]
  • KMnO4 [ No CAS ]
  • [ 1002-84-2 ]
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  • [ 64-17-5 ]
  • [ 101434-56-4 ]
  • KOH [ No CAS ]
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  • [ 629-56-1 ]
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  • [ 186581-53-3 ]
  • [ 108-05-4 ]
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  • [ 16742-51-1 ]
  • [ 132303-29-8 ]
  • 31
  • [ 764-67-0 ]
  • (Z)-(R)-1-Decyloxymethyl-dec-4-enylamine; hydrochloride [ No CAS ]
  • [ 259737-37-6 ]
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  • [ 7769-79-1 ]
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  • [ 260055-66-1 ]
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  • [ 100-51-6 ]
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  • [ 328409-71-8 ]
  • [ 328409-74-1 ]
  • 40
  • [ 764-67-0 ]
  • (S)-2,3-Bis(decyloxy)propanamine hydrochloride [ No CAS ]
  • (S)-N-[2,3-Bis(decyloxy)propyl]-2-hydroxyhexadecanamide [ No CAS ]
  • 41
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  • (R)-2,3-Bis(decyloxy)propanamine hydrochloride [ No CAS ]
  • [ 321887-43-8 ]
  • 42
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  • (S)-2,3-bis(tetradecyloxy)propanamine hydrochloride [ No CAS ]
  • [ 321887-53-0 ]
  • 43
  • [ 764-67-0 ]
  • (R)-2,3-bis(tetradecyloxy)propanamine hydrochloride [ No CAS ]
  • [ 321887-51-8 ]
  • 44
  • [ 764-67-0 ]
  • (S)-2,3-Bis(hexadecyloxy)propanamine hydrochloride [ No CAS ]
  • (S)-N-[2,3-Bis(hexadecyloxy)propyl]-2-hydroxyhexadecanamide [ No CAS ]
  • 45
  • [ 764-67-0 ]
  • (R)-2,3-Bis(hexadecyloxy)propanamine hydrochloride [ No CAS ]
  • [ 321887-56-3 ]
  • 46
  • [ 67-56-1 ]
  • [ 764-67-0 ]
  • [ 16742-51-1 ]
  • 47
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  • (E)-4-Amino-but-2-enoic acid benzyl ester; hydrochloride [ No CAS ]
  • (E)-4-(2-Hydroxy-hexadecanoylamino)-but-2-enoic acid benzyl ester [ No CAS ]
  • 48
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  • [ 13031-60-2 ]
  • [ 724784-43-4 ]
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  • [ 78287-52-2 ]
  • [ 869541-08-2 ]
  • 50
  • [ 764-67-0 ]
  • [ 5959-36-4 ]
  • ethyl 4-[(2-hydroxyhexadecanoyl)amino]butanoate [ No CAS ]
YieldReaction ConditionsOperation 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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  • [ 50479-22-6 ]
  • [ 872977-63-4 ]
  • 52
  • (E)-(S)-4-Amino-oct-2-enoic acid methyl ester [ No CAS ]
  • [ 764-67-0 ]
  • 4-(2-hydroxy-hexadecanoylamino)oct-2-enoic acid methyl ester [ No CAS ]
  • 53
  • C14H23N [ No CAS ]
  • [ 764-67-0 ]
  • [ 951035-68-0 ]
  • 54
  • C19H38N2O3 [ No CAS ]
  • [ 764-67-0 ]
  • [ 951035-82-8 ]
  • 55
  • C15H32N2O2 [ No CAS ]
  • [ 764-67-0 ]
  • [ 951035-86-2 ]
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  • [ 764-67-0 ]
  • [ 951035-84-0 ]
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  • [ 764-67-0 ]
  • C31H58N2O5 [ No CAS ]
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  • [ 764-67-0 ]
  • tert-butyl 4-[(2-oxohexadecanoyl)amino]butanoate [ No CAS ]
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  • [ 764-67-0 ]
  • [ 869541-41-3 ]
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  • 4-[(2-oxohexadecanoyl)amino]butanoic acid [ No CAS ]
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  • [ 764-67-0 ]
  • 4-(2-hydroxy-hexadecanoylamino)-butyric acid [ No CAS ]
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  • [ 764-67-0 ]
  • [ 600142-99-2 ]
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  • 2-methanesulfonyloxy-hexadecanoic acid methyl ester [ No CAS ]
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  • [ 764-67-0 ]
  • [ 321887-60-9 ]
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  • [ 321887-59-6 ]
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  • [ 321887-64-3 ]
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  • [ 321887-68-7 ]
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  • [ 321887-67-6 ]
  • 71
  • [ 764-67-0 ]
  • N-[2-decyloxy-3-[(2-oxohexadecanoyl)amino]propyl]-2-oxohexadecanamide [ No CAS ]
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  • [ 764-67-0 ]
  • 2-[(2-oxohexadecanoyl)amino]-1-[[(2-oxohexadecanoyl)amino]methyl]ethyl decanoate [ No CAS ]
  • 73
  • [ 764-67-0 ]
  • N-[2-hexadecyloxy-3-[(2-oxohexadecanoyl)amino]propyl]-2-oxohexadecanamide [ No CAS ]
  • 74
  • [ 764-67-0 ]
  • 2-[(2-oxohexadecanoyl)amino]-1-[[(2-oxohexadecanoyl)amino]methyl]ethyl hexadecanoate [ No CAS ]
  • 75
  • [ 764-67-0 ]
  • [ 260055-64-9 ]
  • 76
  • [ 764-67-0 ]
  • 5-hydroxymethyl-1-methyl-2-tetradecyl-1,4,5,6-tetrahydro-2<i>H</i>-benzo[<i>e</i>][1,4]diazocin-3-one [ No CAS ]
  • 77
  • [ 764-67-0 ]
  • BL-8-C14 [ No CAS ]
  • 78
  • [ 764-67-0 ]
  • 2-[2-((S)-2-tert-Butoxycarbonylamino-3-hydroxy-propyl)-phenyl]-methyl-amino}-hexadecanoic acid [ No CAS ]
  • 79
  • [ 764-67-0 ]
  • 2-[2-((S)-2-Amino-3-hydroxy-propyl)-phenyl]-methyl-amino}-hexadecanoic acid 2,5-dioxo-pyrrolidin-1-yl ester [ No CAS ]
  • 80
  • [ 764-67-0 ]
  • 2-[2-(2-<i>tert</i>-butoxycarbonylamino-3-hydroxy-propyl)-phenyl]-methyl-amino}-hexadecanoic acid benzyl ester [ No CAS ]
  • 81
  • [ 764-67-0 ]
  • 2-[2-(2-<i>tert</i>-butoxycarbonylamino-3-hydroxy-propyl)-phenyl]-methyl-amino}-hexadecanoic acid 2,5-dioxo-pyrrolidin-1-yl ester [ No CAS ]
  • 83
  • ((Z)-1-Ethoxy-hexadec-1-enyloxy)-trimethyl-silane [ No CAS ]
  • [ 764-67-0 ]
  • 84
  • [ 764-67-0 ]
  • 2-Oxo-hexadecanoic acid ((Z)-(R)-1-decyloxymethyl-dec-4-enyl)-amide [ No CAS ]
  • 85
  • [ 764-67-0 ]
  • [ 16725-36-3 ]
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