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[ CAS No. 524-38-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 524-38-9
Chemical Structure| 524-38-9
Chemical Structure| 524-38-9
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Product Details of [ 524-38-9 ]

CAS No. :524-38-9 MDL No. :MFCD00005891
Formula : C8H5NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :CFMZSMGAMPBRBE-UHFFFAOYSA-N
M.W : 163.13 Pubchem ID :10665
Synonyms :

Calculated chemistry of [ 524-38-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.64
TPSA : 57.61 Ų

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) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.07
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 0.29
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 0.46
Consensus Log Po/w : 0.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 2.98 mg/ml ; 0.0183 mol/l
Class : Very soluble
Log S (Ali) : -1.61
Solubility : 3.99 mg/ml ; 0.0244 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.48
Solubility : 5.44 mg/ml ; 0.0333 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 524-38-9 ]

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 [ 524-38-9 ]

* 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 [ 524-38-9 ]
  • Downstream synthetic route of [ 524-38-9 ]

[ 524-38-9 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 524-38-9 ]
  • [ 2450-71-7 ]
  • [ 7223-50-9 ]
Reference: [1] Chemical Communications, 2015, vol. 51, # 3, p. 473 - 476
  • 2
  • [ 524-38-9 ]
  • [ 1119-51-3 ]
  • [ 954-81-4 ]
Reference: [1] Journal of the American Chemical Society, 2018,
  • 3
  • [ 524-38-9 ]
  • [ 645-36-3 ]
  • [ 78902-09-7 ]
Reference: [1] Chemical Communications, 2015, vol. 51, # 3, p. 473 - 476
  • 4
  • [ 524-38-9 ]
  • [ 106-38-7 ]
  • [ 153171-22-3 ]
YieldReaction ConditionsOperation in experiment
53% With ammonium cerium (IV) nitrate In water; acetone at 20 - 25℃; for 0.666667 h; Inert atmosphere General procedure: A mixture of NHPI (266 mg, 1.63 mmol), arene 1aem (0.52e1.73 g, 3e10 mol per mole of NHPI), and acetone or CH2Cl2 (5 mL) (run 5) was purged with argon for 5 min. Then a solution of CAN (1.79 g, 3.26 mmol) in water (3 mL) was added with vigorous stirring for 10 min. The reaction mixturewas stirred at 20e25 C for 30 min. Thenwater (20 mL) was added to the reaction mixture, the mixture was extracted with CHCl3 (2 10 mL), and the combined organic extracts were successively washed with a saturated aqueous NaHCO3 solution (10 mL) and water (20 mL). The mixture was dried over MgSO4, and the solvent was removed using a water-jet vacuum pump. Products 2aem were isolated by column chromatography on SiO2 using CH2Cl2/EtOAc as the eluent with an increasing gradient of the latter from 0 to 20percent.4.6.8
N-(4-Bromobenzyl)phthalimide (2h)
88
White crystals; mp=133-136 °C (lit.
88
mp=143-145 °C); δH (300.13 MHz, CDCl3) 5.15 (s, 2H, CH2), 7.36-7.45 (m, 2H, ArH), 7.46-7.54 (m, 2H, ArH), 7.65-7.83 (m, 4H, ArH); δC (75.47 MHz, CDCl3) 79.1 (CH2), 123.6, 123.7, 128.9, 131.5, 131.8, 132.9, 134.6 (Ar), 163.5 (C=O).
Reference: [1] Tetrahedron, 2012, vol. 68, # 50, p. 10263 - 10271,9
  • 5
  • [ 700-58-3 ]
  • [ 524-38-9 ]
  • [ 20098-14-0 ]
Reference: [1] Patent: US6229050, 2001, B1,
  • 6
  • [ 700-58-3 ]
  • [ 524-38-9 ]
  • [ 20098-14-0 ]
Reference: [1] Patent: US6229050, 2001, B1,
[2] Patent: US6229050, 2001, B1,
  • 7
  • [ 700-58-3 ]
  • [ 524-38-9 ]
  • [ 20098-14-0 ]
Reference: [1] Patent: US6486330, 2002, B1,
  • 8
  • [ 700-58-3 ]
  • [ 524-38-9 ]
  • [ 20098-14-0 ]
Reference: [1] Patent: US6229050, 2001, B1,
  • 9
  • [ 700-58-3 ]
  • [ 524-38-9 ]
  • [ 20098-14-0 ]
Reference: [1] Patent: US6229050, 2001, B1,
  • 10
  • [ 524-38-9 ]
  • [ 39020-79-6 ]
  • [ 106-95-6 ]
  • [ 38945-21-0 ]
Reference: [1] Patent: US4804684, 1989, A,
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