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[ CAS No. 10051-45-3 ]

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Chemical Structure| 10051-45-3
Chemical Structure| 10051-45-3
Structure of 10051-45-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 10051-45-3 ]

CAS No. :10051-45-3 MDL No. :MFCD00070499
Formula : C7H13NaO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NMTDPTPUELYEPL-UHFFFAOYSA-M
M.W :152.17 Pubchem ID :23663651
Synonyms :

Calculated chemistry of [ 10051-45-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.59
TPSA : 40.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : -4.58
Log Po/w (XLOGP3) : 2.42
Log Po/w (WLOGP) : 0.71
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 0.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.98
Solubility : 1.6 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (Ali) : -2.91
Solubility : 0.189 mg/ml ; 0.00124 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.63
Solubility : 3.58 mg/ml ; 0.0236 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 10051-45-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 10051-45-3 ]

* 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 [ 10051-45-3 ]

[ 10051-45-3 ] Synthesis Path-Downstream   1~27

  • 1
  • [ 1717-59-5 ]
  • [ 10051-45-3 ]
  • [ 75-46-7 ]
  • [ 120608-81-3 ]
YieldReaction ConditionsOperation in experiment
1: 33% 2: 52% In acetonitrile at 20℃; for 1.5h;
  • 2
  • [ 10051-45-3 ]
  • [ 70-11-1 ]
  • [ 94204-08-7 ]
YieldReaction ConditionsOperation in experiment
With cetyltrimethylammonim bromide In methanol; water at 35℃; second order rate constant k2 ;;
With presence of Triton-X-100 In water; acetone at 35℃; second order rate constant k2 ;;
With cetyltrimethylammonim bromide In water; acetone at 35℃; second order rate constant k2 ;;
  • 3
  • [ 201230-82-2 ]
  • [ 10051-45-3 ]
  • [ 6630-33-7 ]
  • 3-oxo-1,3-dihydro-1-isobenzofuranyl heptanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% With bis-triphenylphosphine-palladium(II) chloride; triphenylphosphine In acetonitrile at 80℃; for 18h;
YieldReaction ConditionsOperation in experiment
Hydrolysis;
YieldReaction ConditionsOperation in experiment
With sodium dodecyl-sulfate In water; acetone at 35℃; effect of concentration of sodium dodecyl sulphate;
  • 6
  • [ 10051-45-3 ]
  • [ 34557-54-5 ]
  • [ 110-54-3 ]
YieldReaction ConditionsOperation in experiment
at 315℃; Hydrogenation;
  • 7
  • [ 10051-45-3 ]
  • [ 112-40-3 ]
  • [ 20633-11-8 ]
YieldReaction ConditionsOperation in experiment
Electrolysis;
  • 8
  • [ 10051-45-3 ]
  • [ 106-95-6 ]
  • [ 142-19-8 ]
  • 9
  • [ 10051-45-3 ]
  • [ 76068-79-6 ]
YieldReaction ConditionsOperation in experiment
In dichloromethane 11 Chloromethyl Heptanoate PREPARATION 11 Chloromethyl Heptanoate By the method of the preceding Preparation, sodium heptanoate (8.19 g, 53.8 mmol) was converted to crude title product. Column chromatography on silica gel eluding with 1:1 methylene chloride:hexane, and collecting the least polar spot by TLC (1:1 methylene chloride:hexane, Rf 0.63, visualization by bromocresol green spray aided by heat) afforded chloromethyl heptanoate as a yellow tinted oil (1.20 g, 6.7 mmol, 12.5%): 1 H NMR (CDCl3) delta 0.65-2.00 (m, 11H), 2.40 (t, 2H), 5.78 (s, 2H).
  • 10
  • [ 10051-45-3 ]
  • [ 7758-99-8 ]
  • [ 5128-10-9 ]
YieldReaction ConditionsOperation in experiment
In water required amt. of Cu-salt and Na-carboxylate were reacted; recrystn. from MeOH;
  • 11
  • {Pd(C10H21OC6H3CH=NN=CHC6H4OC10H21)(μ-Cl)}2 [ No CAS ]
  • [ 10051-45-3 ]
  • [ 127421-28-7 ]
YieldReaction ConditionsOperation in experiment
76% In acetone byproducts: NaCl; excess carboxylate, refluxing (14 h); evapn., extn. (CH2Cl2), filtration of NaCl, partial evapn., EtOH addn. (crystn.); mixt. of isomers not sepd.;
  • 12
  • {Pd(C10H21OC6H3CH=NN=CHC6H4OC10H21)(μ-Cl)}2 [ No CAS ]
  • silver perchlorate [ No CAS ]
  • [ 10051-45-3 ]
  • [ 127421-28-7 ]
YieldReaction ConditionsOperation in experiment
76% In acetone byproducts: AgCl, NaClO4; stirring of Pd-complex and AgClO4 (molar ratio Pd:Ag = 1:1, 10 h, protection from light), filtration of AgCl, addn. of Na-carboxylate (molar ratio Pd:carboxylate = 1:2), stirring (24 h, pptn.); evapn., extn. (CH2Cl2), filtration of NaClO4, partial evapn., EtOH addn. (crystn.); mixt. of isomers not sepd.; elem. anal.;
  • 13
  • [ 10051-45-3 ]
  • [ 7782-61-8 ]
  • 3Na(1+)*Fe(OCO(CH2)5CH3)6(3-)=Na3{Fe(OCO(CH2)5CH3)6} [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water pptn. on mixing; drying (vac., over CaCl2); elem. anal.;
  • 14
  • [ 10051-45-3 ]
  • [ 7758-99-8 ]
  • dicopper(II) tetrakisheptanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water metathesis of components in slightly acidic soln., according to R. C. Mehrotra, R. Bohra, Metal Carboxylates, Academic Press, London, 1983, p. 17;
In water methathesis with a requiered amount of Na soap in a slightly acidic soln.; recrystd. (methanol);
  • 15
  • [ 10051-45-3 ]
  • [ 16454-60-7 ]
  • neodymium(III) hexanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol; water ppt. filtered off; washed (water, ethanol, acetone), crystd. twice (toluene/methanol 1:1), filtered, dried in vac. at 40°C for 24 h; elem. anal.;
  • 16
  • lead(II) nitrate [ No CAS ]
  • [ 10051-45-3 ]
  • catena-poly(((heptanoato-O,O')lead(II))-μ-heptanoato-O,O':O:O') [ No CAS ]
YieldReaction ConditionsOperation in experiment
In not given react. of solns. of lead nitrate and sodium heptanoate; pptd; washed (water); dried; recrystn. (ethanol) for 1 month at room temp.;
  • 17
  • [ 10196-18-6 ]
  • [ 10051-45-3 ]
  • poly[zinc(II)-bis(μ-heptanoato-O:O')] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In not given pH 5.5 (pptn.); washing (water), drying;
  • 18
  • zinc perchlorate [ No CAS ]
  • [ 10051-45-3 ]
  • [ 17536-00-4 ]
  • [ 1192129-85-3 ]
YieldReaction ConditionsOperation in experiment
56% In methanol equimol., stirred for 1 h at room temp.; filtered, evapd. to dryness (vac.), recrystd. (methanol); elem. anal., TGA;
  • 19
  • [ 10051-45-3 ]
  • [ 589-75-3 ]
  • [ 58618-92-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: acetone / 48 h / 20 °C / Darkness 2: (2)H8-toluene / 90 °C
  • 20
  • [ 10051-45-3 ]
  • [ 124617-88-5 ]
  • N-butoxy-N-heptanoyloxybenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% In acetone at 20℃; for 48h; Darkness;
  • 21
  • [ 10051-45-3 ]
  • [ 139259-84-0 ]
  • N-(4-chlorobenzyloxy)-N-heptanoyloxybenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
68% In acetone for 16h; Darkness;
  • 22
  • [ 10051-45-3 ]
  • [ 139259-84-0 ]
  • [ 16932-28-8 ]
  • [ 140-11-4 ]
  • [ 5406-33-7 ]
  • [ 120-51-4 ]
  • [ 479378-80-8 ]
  • [ 474947-03-0 ]
  • [ 5454-21-7 ]
  • [ 20386-93-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: acetone / 16 h / Darkness 2: tolune-d8 / 90 °C
  • 23
  • [ 10051-45-3 ]
  • [ 326855-83-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: water 2: acetonitrile
  • 24
  • [ 10051-45-3 ]
  • [ 326855-79-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: water 2: acetonitrile
  • 25
  • [ 10051-45-3 ]
  • trans-Cu(heptanoate)2(4-aminopyridine)2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: water 2: acetonitrile
  • 26
  • [ 111-14-8 ]
  • [ 10051-45-3 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate In ethanol; water for 2h;
  • 27
  • copper(II) choride dihydrate [ No CAS ]
  • [ 10051-45-3 ]
  • [ 160895-95-4 ]
YieldReaction ConditionsOperation in experiment
65% With sodium carbonate In ethanol; water at 30℃; Heating;
Same Skeleton Products
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