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[ CAS No. 6854-07-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6854-07-5
Chemical Structure| 6854-07-5
Chemical Structure| 6854-07-5
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Product Details of [ 6854-07-5 ]

CAS No. :6854-07-5 MDL No. :MFCD05669267
Formula : C6H4N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :JVLVOEQOJYFQKR-UHFFFAOYSA-N
M.W : 184.11 Pubchem ID :5122079
Synonyms :

Calculated chemistry of [ 6854-07-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.04
TPSA : 116.24 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) : -6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.21
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : 0.39
Log Po/w (MLOGP) : -2.28
Log Po/w (SILICOS-IT) : -1.81
Consensus Log Po/w : -0.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.66
Solubility : 4.05 mg/ml ; 0.022 mol/l
Class : Very soluble
Log S (Ali) : -2.76
Solubility : 0.32 mg/ml ; 0.00174 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.2
Solubility : 115.0 mg/ml ; 0.624 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 6854-07-5 ]

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 [ 6854-07-5 ]

* 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 [ 6854-07-5 ]
  • Downstream synthetic route of [ 6854-07-5 ]

[ 6854-07-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 6854-07-5 ]
  • [ 5418-51-9 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 1045
  • 2
  • [ 6854-07-5 ]
  • [ 60524-15-4 ]
Reference: [1] Russian Chemical Bulletin, 2005, vol. 54, # 8, p. 1907 - 1914
  • 3
  • [ 6854-07-5 ]
  • [ 42959-38-6 ]
YieldReaction ConditionsOperation in experiment
75% at 20℃; for 2 h; Heating / reflux A suspension of Part A(l) compound (7.0 g, 38 mmol) in phosphorus oxychloride (20 mL) was heated at reflux for 2 h, cooled to RT, and added slowly to H2O (100 mL) with stirring, maintaining the temperature below 40'C with added ice. Following addition, the mixture was stirred at RT for 30 min, whereupon a precipitate formed. The mixture was extracted with Et2O/THF (2:1, 2 x 200 mL), and the combined organic extracts were washed with brine (100 mL), dried over Na2SO4, and concentrated to give an oily yellow solid. The crude product was taken up in hot Et2O/hexane (1:1, 200 mL), filtered, and the filtrate was concentrated to give title compound (5.78 g, 75percent) as a yellow solid (mp 140-141°C, lit mp 142-143°C).
68% With thionyl chloride In N,N-dimethyl-formamide at 80℃; for 1 h; b) 2-Chloro-5-nitro-nicotinic acid 2-Hydroxy-5-nitro-nicotinic acid (2.7 mmol) in a mixture of NJV- dimethylformamide (2.7 mmol) and thionyl chloride (5 ml) was heated at 80 0C for 1 h. The mixture was allowed to cool and concentrated in vacuo. To the resulting residue was added ice-water (20 ml) and with vigorous stirring a precipitate formed. The precipitate was filtered off and dried in a vacuum oven to give a white solid (68percent).ESIMS: M-I: found 201 ; expected 201; and1H NMR (300 MHz, DMSO) ? 9.30 (IH, d, H-4), 8.83 (IH, d, H-6).
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 10, p. 1887 - 1897
[2] Beilstein Journal of Organic Chemistry, 2009, vol. 5,
[3] Patent: EP904262, 2004, B1, . Location in patent: Page 244
[4] Patent: WO2008/46135, 2008, A1, . Location in patent: Page/Page column 42-43
[5] Bioorganic and Medicinal Chemistry Letters, 2000, vol. 10, # 11, p. 1151 - 1154
[6] Patent: US5550122, 1996, A,
[7] Patent: EP634413, 1995, A1,
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