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[ CAS No. 1589-49-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 1589-49-7
Chemical Structure| 1589-49-7
Structure of 1589-49-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1589-49-7 ]

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Product Details of [ 1589-49-7 ]

CAS No. :1589-49-7 MDL No. :MFCD00039550
Formula : C4H10O2 Boiling Point : -
Linear Structure Formula :HO(CH2)3OCH3 InChI Key :JDFDHBSESGTDAL-UHFFFAOYSA-N
M.W : 90.12 Pubchem ID :74116
Synonyms :

Calculated chemistry of [ 1589-49-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 23.59
TPSA : 29.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : -0.25
Log Po/w (WLOGP) : 0.02
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : 0.13
Consensus Log Po/w : 0.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.04
Solubility : 81.6 mg/ml ; 0.905 mol/l
Class : Very soluble
Log S (Ali) : 0.09
Solubility : 111.0 mg/ml ; 1.23 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.55
Solubility : 25.5 mg/ml ; 0.282 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.05

Safety of [ 1589-49-7 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1589-49-7 ]

* 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 [ 1589-49-7 ]

[ 1589-49-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 103312-62-5 ]
  • [ 1589-49-7 ]
  • [ 117977-21-6 ]
  • 2
  • [ 5467-57-2 ]
  • [ 1589-49-7 ]
  • [ 900155-88-6 ]
YieldReaction ConditionsOperation in experiment
Intermediate 75.4; A mixture of <strong>[5467-57-2]2-chloro-quinoline-4-carboxylic acid</strong> (2.0 g, 9.6 mmol), 3-methoxy-propanol (2.1 g, 24 mmol), and NaH (1.0 g, 26 mmol) in DMF (10 mL) is stirred under N2 at 800C. After stirring for 4.5 h, the reaction mixture is adjusted to weakly acidic pH by slowly adding cone. HCI, and the mixture is extracted with EtOAc. The combined organic phases are washed with H2O, brine and dried (Na2SO4). Concentration under reduced pressure and silica gel flash chromatography give Intermediate 75.4 as white amorphous material; ES-MS: M+H = 262; HPLC: tRe, = 3.30min
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