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[ CAS No. 527-62-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 527-62-8
Chemical Structure| 527-62-8
Chemical Structure| 527-62-8
Structure of 527-62-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 527-62-8 ]

CAS No. :527-62-8 MDL No. :MFCD00035766
Formula : C6H5Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :WASQBNCGNUTVNI-UHFFFAOYSA-N
M.W : 178.02 Pubchem ID :10699
Synonyms :

Calculated chemistry of [ 527-62-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.89
TPSA : 46.25 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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 2.33
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 2.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.248 mg/ml ; 0.00139 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.204 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.361 mg/ml ; 0.00203 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 527-62-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 527-62-8 ]

* 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 [ 527-62-8 ]
  • Downstream synthetic route of [ 527-62-8 ]

[ 527-62-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 609-89-2 ]
  • [ 527-62-8 ]
YieldReaction ConditionsOperation in experiment
60% With sodium dithionite In ethanol; water at 65℃; for 4 h; To a suspension of 2, 4-dichloro-6-nitrophenol (60.0 g, 288 mmol) in ethanol (250 mL) and water (250 mL) was added portionwise sodium hydrosulfite (251 g, 1.44 mmol). The mixture was stirred at 65°C for 4 h. The mixture was concentrated in vacuo, diluted with saturated aqueous sodium hydrogen carbonate solution (500 mL) , extracted with ethyl acetate (200 mL X 4 ) and washed with brine. The organic layer was dried over anhydrous magnesium sulfate, filtered, and concentrated in vacuo. The residue was purified by flash column chromatography on silica gel EPO <DP n="81"/>eluting with a 0-50percent ethyl acetate/n-hexane gradient mixture. The filtrate was concentrated in vacuo to give the solid, which was washed with n-hexane to give the title compound (30.6 g, 172 mmol, 60percent) as a colorless powder. 1H NMR (CDCl3) δ 3.92 (s, 2H), 5.36 (s, IH), 6.59 (d, J = 2.1 Hz, IH), 6.71 (d, J = 2.1 Hz, IH). MS Calcd.: 177; MS Found: 178 (M+H) .
Reference: [1] Liebigs Annalen der Chemie, 1994, # 3, p. 269 - 276
[2] Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 14, p. 1923 - 1928
[3] Patent: WO2008/51533, 2008, A2, . Location in patent: Page/Page column 79-80
[4] Patent: US2002/156081, 2002, A1,
[5] Patent: US6921763, 2005, B2,
[6] Biochemical Journal, 1957, vol. 67, p. 607,608
[7] Justus Liebigs Annalen der Chemie, 1870, vol. Suppl.7, p. 185
[8] Chimica Therapeutica, 1970, vol. 5, p. 337 - 342
[9] Journal of Organic Chemistry, 1983, vol. 48, p. 3849
[10] Journal of Medicinal Chemistry, 1998, vol. 41, # 16, p. 3015 - 3021
[11] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 10, p. 3515 - 3523
[12] Patent: US5215925, 1993, A,
[13] Patent: US4239699, 1980, A,
[14] Patent: US2005/124667, 2005, A1, . Location in patent: Page/Page column 12
  • 2
  • [ 609-89-2 ]
  • [ 7772-99-8 ]
  • [ 527-62-8 ]
Reference: [1] Patent: US5886044, 1999, A,
[2] Patent: US5780483, 1998, A,
[3] Patent: US6262113, 2001, B1,
  • 3
  • [ 609-89-2 ]
  • [ 527-62-8 ]
Reference: [1] Patent: US4723010, 1988, A,
  • 4
  • [ 139137-46-5 ]
  • [ 527-62-8 ]
Reference: [1] Journal of Organic Chemistry, 1954, vol. 19, p. 758,762, 765
  • 5
  • [ 120-83-2 ]
  • [ 527-62-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1870, vol. Suppl.7, p. 185
  • 6
  • [ 108-95-2 ]
  • [ 527-62-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1870, vol. Suppl.7, p. 185
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