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[ CAS No. 148459-54-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 148459-54-5
Chemical Structure| 148459-54-5
Chemical Structure| 148459-54-5
Structure of 148459-54-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 148459-54-5 ]

CAS No. :148459-54-5 MDL No. :MFCD08236863
Formula : C8H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RVYSKGNWKIIUIF-UHFFFAOYSA-N
M.W : 153.18 Pubchem ID :53420748
Synonyms :

Calculated chemistry of [ 148459-54-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.47
TPSA : 55.48 Ų

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) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 0.49
Log Po/w (WLOGP) : 0.63
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 0.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.37
Solubility : 6.53 mg/ml ; 0.0427 mol/l
Class : Very soluble
Log S (Ali) : -1.22
Solubility : 9.13 mg/ml ; 0.0596 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.98
Solubility : 1.61 mg/ml ; 0.0105 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 148459-54-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P273-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 148459-54-5 ]

* 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 [ 148459-54-5 ]
  • Downstream synthetic route of [ 148459-54-5 ]

[ 148459-54-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 80866-88-2 ]
  • [ 148459-54-5 ]
YieldReaction ConditionsOperation in experiment
15% With hydrogen In methanol A solution of 3-methoxy-4-nitrobenzyl alcohol (5 g, 27 mmol) in methanol (250 mL) was added to a flask containing 10percent Pd-C (5 molpercent). The mixture was stirred under hydrogen atmosphere for overnight. The reaction mixture was then filtered through a plug of celite and the filtrate was concentrated. The crude product was purified on silica gel column eluting with EtOAc/hexanes to give pure product as a colorless oil (0.5 g, 15percent).
Reference: [1] Bulletin de la Societe Chimique de France, 1993, vol. 130, # 1, p. 93 - 95
[2] Patent: WO2005/97752, 2005, A1, . Location in patent: Page/Page column 124-125
[3] Tetrahedron, 2004, vol. 60, # 19, p. 4295 - 4302
[4] Patent: US5994368, 1999, A,
[5] Patent: US6008229, 1999, A,
[6] Patent: US6083961, 2000, A,
[7] Patent: US6344462, 2002, B1, . Location in patent: Page column 22
[8] Patent: WO2012/97683, 2012, A1, . Location in patent: Page/Page column 90
[9] Patent: US2014/171429, 2014, A1, . Location in patent: Paragraph 0375
  • 2
  • [ 41608-64-4 ]
  • [ 148459-54-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 3, p. 1010 - 1014
  • 3
  • [ 5081-36-7 ]
  • [ 148459-54-5 ]
Reference: [1] Patent: WO2012/97683, 2012, A1,
[2] Patent: US2014/171429, 2014, A1,
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