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[ CAS No. 59288-38-9 ] {[proInfo.proName]}

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Chemical Structure| 59288-38-9
Chemical Structure| 59288-38-9
Structure of 59288-38-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 59288-38-9 ]

CAS No. :59288-38-9 MDL No. :MFCD00510027
Formula : C8H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :LFDNUOROKFFJLE-UHFFFAOYSA-N
M.W : 167.16 Pubchem ID :910016
Synonyms :

Calculated chemistry of [ 59288-38-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.35
TPSA : 59.42 ?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) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 0.96
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : 0.08
Log Po/w (SILICOS-IT) : 1.04
Consensus Log Po/w : 0.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.65
Solubility : 3.71 mg/ml ; 0.0222 mol/l
Class : Very soluble
Log S (Ali) : -1.8
Solubility : 2.68 mg/ml ; 0.016 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.92
Solubility : 1.99 mg/ml ; 0.0119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 59288-38-9 ]

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

Application In Synthesis of [ 59288-38-9 ]

* 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 [ 59288-38-9 ]

[ 59288-38-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 27828-71-3 ]
  • [ 64-17-5 ]
  • [ 59288-38-9 ]
YieldReaction ConditionsOperation in experiment
83% at 0℃; for 24 h; Heating / reflux Stage B: ethyl 5-hydroxynicotinateTo 2.5 g (18 mmol) of compound prepared in stage A dissolved in 50 mL of ethanol and cooled to 00C was added carefully 4.4 mL (61 mmol) of thionyl chloride. The reaction mixture was then heated under reflux for 24 hours and then evaporated under reduce pressure. The crude product was poured into water and then filtered giving 2.5 g (yield: 83percent) of compound of molecular formula CsHgNOv Aspect: white powder.Melting point: 1500C.NMR spectrum of the protonIn OMSO-d6 at 300MHz, chemical shifts (ppm) and multiplicity: 8.74 (d, J = 1.2 Hz, IH), 8.60 (d, J = 2.6 Hz, 1 H), 8.07 (m, 1 H), 4.44 (q, J = 7.1 Hz, 2H), 1.42 (t, J = 7.1 Hz, 3H). EPO <DP n="117"/>Infrared spectrumIR spectrum was obtained as potassium bromide pellets. Absorption bands are given in cm"1:3044,2874,2677, 1731.
Reference： [1] Patent: WO2006/103120, 2006, A2, . Location in patent: Page/Page column 115-116
[2] Patent: CN105418620, 2016, A, . Location in patent: Paragraph 0008; 0009
  • 2
  • [ 556-52-5 ]
  • [ 20825-98-3 ]
  • [ 59288-38-9 ]
Reference： [1] Patent: US4774325, 1988, A,
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