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[ CAS No. 2598-30-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2598-30-3
Chemical Structure| 2598-30-3
Chemical Structure| 2598-30-3
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Product Details of [ 2598-30-3 ]

CAS No. :2598-30-3 MDL No. :MFCD03425064
Formula : C10H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LIADJWREMDHKHQ-UHFFFAOYSA-N
M.W : 173.17 Pubchem ID :275363
Synonyms :

Calculated chemistry of [ 2598-30-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.15
TPSA : 50.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.623 mg/ml ; 0.0036 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.875 mg/ml ; 0.00505 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.147 mg/ml ; 0.000851 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 2598-30-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2598-30-3 ]

* 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 [ 2598-30-3 ]
  • Downstream synthetic route of [ 2598-30-3 ]

[ 2598-30-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 2598-30-3 ]
  • [ 5541-67-3 ]
Reference: [1] Helvetica Chimica Acta, 1956, vol. 39, p. 1676,1680
  • 2
  • [ 148-24-3 ]
  • [ 67-66-3 ]
  • [ 2598-30-3 ]
YieldReaction ConditionsOperation in experiment
115 mg
Stage #1: With sodium hydroxide In ethanol; water
Stage #2: With water In ethanol for 20 h; Reflux
Stage #3: With hydrogenchloride In water
8-Hydroxyquinoline (5 g, 0.3 mol) was dissolved in ethanol (50 mL) to which was added sodium hydroxide (10 g, 0.25 mol) dissolved in water (15 mL). The solution was refluxed during which time chloroform was added dropwise over 30 min. After refluxing for 20 h, ethanol and excess chloroform were evaporated in vacuo. The resulting residue was dissolved in 150 mL of water and the solution was made slightly acidic by adding dilute hydrochloric acid. The resulting yellow colored solid was extract with dichloromethane then purified by column chromatography (silica gel, dichloromethane/methanol) to afford the title product as a white solid (115 mg, 0.67 mmol). 1H-NMR (CDCl3-400 MHz) d = 10.16 (s, 1H), 9.71 (dd, 1H, J = 1.6Hz, 8.4Hz), 8.89 (dd, 1H, J = 1.6Hz, 4.0Hz), 8.02 (d, 1H, J = 8.0Hz), 7.69 (q, 1H, J = 4.0Hz), 7.30 (d, 1H, J = 8.0Hz); 13C-NMR (DMSO-d6-400 MHz) d = 193.1, 160.5, 149.9, 141.1, 138.9, 133.9, 127.7, 125.5, 123.4, 111.7.
Reference: [1] Journal of Coordination Chemistry, 2012, vol. 65, # 9, p. 1632 - 1644
[2] Journal of Organic Chemistry, 2011, vol. 76, # 10, p. 3774 - 3781
[3] Journal of the Chilean Chemical Society, 2012, vol. 57, # 3, p. 1287 - 1291
[4] Farmaco, 1993, vol. 48, # 5, p. 615 - 636
[5] Gazzetta Chimica Italiana, 1995, vol. 125, # 2, p. 69 - 76
[6] Macromolecules, 2003, vol. 36, # 6, p. 1766 - 1768
[7] Journal of the American Chemical Society, 2008, vol. 130, # 50, p. 16959 - 16967
[8] Russian Journal of General Chemistry, 2009, vol. 79, # 5, p. 991 - 995
[9] Journal of the Chemical Society, 1955, p. 3552
[10] Nippon Kagaku Zasshi, 1956, vol. 77, p. 1107[11] Chem.Abstr., 1959, p. 5267
[12] Helvetica Chimica Acta, 1956, vol. 39, p. 1676,1680
[13] Journal of Materials Chemistry, 1998, vol. 8, # 1, p. 81 - 84
[14] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2000, vol. 56, # 7, p. 1399 - 1407
[15] Chemical Communications, 2006, # 8, p. 880 - 881
[16] Journal of Polymer Science, Part A: Polymer Chemistry, 2010, vol. 48, # 9, p. 1943 - 1951
[17] Inorganic Chemistry Communications, 2011, vol. 14, # 8, p. 1224 - 1227
[18] Tetrahedron Letters, 2011, vol. 52, # 34, p. 4385 - 4387
  • 3
  • [ 148-24-3 ]
  • [ 2598-30-3 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1958, vol. 291, p. 493,502
[2] Journal of the American Chemical Society, 1955, vol. 77, p. 6671,6672
[3] Journal of the American Chemical Society, 1955, vol. 77, p. 6671,6672
  • 4
  • [ 23218-68-0 ]
  • [ 2598-30-3 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 6671,6672
  • 5
  • [ 148-24-3 ]
  • [ 67-66-3 ]
  • [ 2598-30-3 ]
  • [ 5683-78-3 ]
Reference: [1] Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical, 1989, vol. 28, # 8, p. 719 - 721
  • 6
  • [ 4053-44-5 ]
  • [ 127-68-4 ]
  • [ 2598-30-3 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1958, vol. 291, p. 493,502
  • 7
  • [ 56-23-5 ]
  • [ 148-24-3 ]
  • [ 64-17-5 ]
  • [ 67-66-3 ]
  • [ 7732-18-5 ]
  • [ 2598-30-3 ]
Reference: [1] Helvetica Chimica Acta, 1956, vol. 39, p. 1676,1680
[2] Journal of the Chemical Society, 1955, p. 3552
[3] Nippon Kagaku Zasshi, 1956, vol. 77, p. 1107[4] Chem.Abstr., 1959, p. 5267
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