95.0%(T)| A1459303|Formula:C9H17ClO|Molecular Weight:176.683750000+ products instock " />

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[ CAS No. 764-85-2 ] {[proInfo.proName]}

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Chemical Structure| 764-85-2
Chemical Structure| 764-85-2
Structure of 764-85-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 764-85-2 ]

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Product Citations

Product Details of [ 764-85-2 ]

CAS No. :764-85-2 MDL No. :MFCD00000768
Formula : C9H17ClO Boiling Point : -
Linear Structure Formula :ClC(O)(CH2)7CH3 InChI Key :NTQYXUJLILNTFH-UHFFFAOYSA-N
M.W : 176.68 Pubchem ID :69819
Synonyms :
Chemical Name :Nonanoylchloride

Calculated chemistry of [ 764-85-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 7
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.37
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.83
Log Po/w (XLOGP3) : 4.4
Log Po/w (WLOGP) : 3.5
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 3.32
Consensus Log Po/w : 3.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.1 mg/ml ; 0.000568 mol/l
Class : Soluble
Log S (Ali) : -4.48
Solubility : 0.00591 mg/ml ; 0.0000335 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.66
Solubility : 0.0384 mg/ml ; 0.000217 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.1

Safety of [ 764-85-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338 UN#:3265
Hazard Statements:H314-H335 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 764-85-2 ]

* 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 [ 764-85-2 ]

[ 764-85-2 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 764-85-2 ]
  • [ 10212-25-6 ]
  • (3a<i>S</i>)-3<i>c</i>-nonanoyloxy-2<i>t</i>-nonanoyloxymethyl-(3a<i>r</i>,9a<i>c</i>)-2,3,3a,9a-tetrahydro-furo[2',3':4,5]oxazolo[3,2-<i>a</i>]pyrimidin-6-ylideneamine [ No CAS ]
  • 2
  • [ 764-85-2 ]
  • [ 61439-59-6 ]
  • [ 137422-37-8 ]
  • 3
  • [ 764-85-2 ]
  • [ 4877-80-9 ]
  • [ 70351-95-0 ]
  • 4
  • [ 22876-16-0 ]
  • [ 764-85-2 ]
  • C17H23NO3 [ No CAS ]
  • 5
  • [ 764-85-2 ]
  • [ 6645-46-1 ]
  • nonanoyl-L-carnitine [ No CAS ]
  • 6
  • [ 764-85-2 ]
  • [ 4981-66-2 ]
  • 9,10-bis(n-nonanoyloxy)anthracene [ No CAS ]
YieldReaction ConditionsOperation in experiment
3.53 g thermometer, In a 200 ml three-necked flask equipped with a stirrer, under a nitrogen atmosphere, 2.10 g (10.0 mmol) of 9,10-dihydroxyanthracene was reslurried in 20 g of deaerated water and a solution of 0.92 g (23.0 mmol) of sodium hydroxide dissolved in 3 g of degassed water was added, An aqueous solution of a disodium salt of 10-dihydroxyanthracene as an enriched color was prepared. To this aqueous solution was added 20 mg of tetrabutylammonium bromide and while cooling with ice water, a solution of 3.88 g (22.0 mmol) of n-nonanoyl chloride in 22 g of toluene was added. After the addition, the mixture was stirred for 2 hours, and the aqueous layer was separated. Then, the toluene layer was washed twice with 10 ml of water, then 40 ml of methanol was added and concentrated. Precipitated crystals were suction filtered and dried to obtain 3.53 g (7.2 mmol) of 9,10-bis (n-nonanoyloxy) anthracene white crystals. The yield based on the raw material 9,10-dihydroxyanthracene was 72 molpercent.
  • 7
  • [ 764-85-2 ]
  • [ 498-63-5 ]
  • C28H53N2O6P [ No CAS ]
YieldReaction ConditionsOperation in experiment
1) Proline alcohol (47.6 mmol, 4.8 g) was sequentially added to the reactor. 40mL of acetone, 20mL water, Sodium hydroxide (95.2 mmol, 10 g), Cool down to 0 C, Octanoyl chloride (shown by Formula II-d) (47.6 mmol, 7.74 g) was added dropwise. After 5 hours of reaction, the mixture was extracted with dichloromethane, Washed, Rotary evaporation gave a white solid. 2) The above white solid (17.4 mmol, 4.9 g), Soluble in 50mL of dichloromethane, Add triethylamine (52.2 mmol, 5.28 g), Phosphorus oxychloride (8.7 mmol, 1.33 g) was added dropwise thereto. After 12 hours of reaction, Add 5mL of water, Reflux for 4 hours, Washed in 6 mol/L hydrochloric acid solution and water, dry, Rotating to give a white solid, Recrystallization of ethanol gave bis(N-octanoyldeaminone)-phosphoric acid (shown by Formula I-d).
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