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[ CAS No. 3937-56-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3937-56-2
Chemical Structure| 3937-56-2
Structure of 3937-56-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3937-56-2 ]

CAS No. :3937-56-2 MDL No. :MFCD00002991
Formula : C9H20O2 Boiling Point : -
Linear Structure Formula :HO(CH2)9OH InChI Key :ALVZNPYWJMLXKV-UHFFFAOYSA-N
M.W : 160.25 Pubchem ID :19835
Synonyms :
Chemical Name :Nonane-1,9-diol

Calculated chemistry of [ 3937-56-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 8
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.7
TPSA : 40.46 ?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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 2.05
Consensus Log Po/w : 1.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.63
Solubility : 3.71 mg/ml ; 0.0232 mol/l
Class : Very soluble
Log S (Ali) : -2.59
Solubility : 0.412 mg/ml ; 0.00257 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.36
Solubility : 0.698 mg/ml ; 0.00436 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.58

Safety of [ 3937-56-2 ]

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

Application In Synthesis of [ 3937-56-2 ]

* 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.

  • Upstream synthesis route of [ 3937-56-2 ]
  • Downstream synthetic route of [ 3937-56-2 ]

[ 3937-56-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3937-56-2 ]
  • [ 821-99-8 ]
YieldReaction ConditionsOperation in experiment
65% With thionyl chloride In dichloromethane; N,N-dimethyl-formamide In a 500 ml eggplant type bottle, 1,9-nonanediol (5.0 g, 31.2 mmol) was added.Dichloromethane (100 ml) and DMF (3 drops).Thionyl chloride (11.7 g, 98.3 mmol) was dissolved in dichloromethane (155 ml).In an ice bath, the solution of thionyl chloride is added dropwise into the eggplant type bottle.The reaction was overnight.The reaction mixture was washed with saturated sodium bicarbonate solution and then washed with saturated sodium chloride solution.The organic phase is dried over anhydrous sodium sulfate.Evaporation gave 4.0 g of 1,9-dichlorononane (light yellow oil, yield 65percent).
Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1989, vol. 25, # 4.1, p. 642 - 646[2] Zhurnal Organicheskoi Khimii, 1989, vol. 25, # 4, p. 716 - 721
[3] Patent: CN107721925, 2018, A, . Location in patent: Paragraph 0096; 0097
[4] Journal of the American Chemical Society, 1948, vol. 70, p. 3393
[5] Pharmaceutical Chemistry Journal, 1972, vol. 6, # 5, p. 283 - 286[6] Khimiko-Farmatsevticheskii Zhurnal, 1972, vol. 6, # 5, p. 11 - 14
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