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[ CAS No. 2845-89-8 ] {[proInfo.proName]}

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Chemical Structure| 2845-89-8
Chemical Structure| 2845-89-8
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Product Details of [ 2845-89-8 ]

CAS No. :2845-89-8 MDL No. :MFCD00000591
Formula : C7H7ClO Boiling Point : -
Linear Structure Formula :- InChI Key :YUKILTJWFRTXGB-UHFFFAOYSA-N
M.W : 142.58 Pubchem ID :17833
Synonyms :

Calculated chemistry of [ 2845-89-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.94
TPSA : 9.23 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) : -5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 2.98
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.133 mg/ml ; 0.000936 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.207 mg/ml ; 0.00145 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.109 mg/ml ; 0.000766 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.23

Safety of [ 2845-89-8 ]

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 [ 2845-89-8 ]

* 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 [ 2845-89-8 ]
  • Downstream synthetic route of [ 2845-89-8 ]

[ 2845-89-8 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 2845-89-8 ]
  • [ 28987-59-9 ]
Reference: [1] Synthetic Communications, 2007, vol. 37, # 16, p. 2771 - 2776
  • 2
  • [ 2845-89-8 ]
  • [ 65262-96-6 ]
Reference: [1] Journal of the American Chemical Society, 2003, vol. 125, # 26, p. 7792 - 7793
[2] Synthesis, 2011, # 6, p. 857 - 859
  • 3
  • [ 2845-89-8 ]
  • [ 50638-46-5 ]
YieldReaction ConditionsOperation in experiment
97% With N-Bromosuccinimide; iodine In acetonitrile for 12 h; Darkness General procedure: To a reaction tube charged with NBS (1.5 equiv, 0.3 mmol), catalyst (10 molpercent, 0.02 mmol) and CH3CN (1.0 mL),was added para-chloroanisole 1a (0.2 mmol). After being stirred at room temperature for 12 h in dark, the reaction was quenched by saturated aq. solution of Na2S2O3 (2 mL). The resulting mixture was extracted by ethyl acetate (3 5 mL). The combined organic extracts were washed by brine (10 mL), dried over Na2SO4 and filtered through a pad of Celite. The filtrate was concentrated under reduced pressure and the residuewas purified by flash chromatography on a silica gel column with petroleum ether/dichloromethane (5:1) as the eluent to give 4.3.1. 2-Bromo-4-chloroanisole (2a)
Reference: [1] Synthetic Communications, 2007, vol. 37, # 2, p. 323 - 328
[2] Tetrahedron, 2017, vol. 73, # 50, p. 7105 - 7114
[3] Journal of the Serbian Chemical Society, 2011, vol. 76, # 5, p. 685 - 692
[4] Monatshefte fur Chemie, 2013, vol. 144, # 2, p. 179 - 181
  • 4
  • [ 2845-89-8 ]
  • [ 50638-46-5 ]
Reference: [1] Helvetica Chimica Acta, 1983, vol. 66, # 4, p. 1068 - 1077
[2] Helvetica Chimica Acta, 1983, vol. 66, # 4, p. 1068 - 1077
  • 5
  • [ 74-90-8 ]
  • [ 2845-89-8 ]
  • [ 54439-75-7 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1907, vol. 357, p. 373
  • 6
  • [ 2845-89-8 ]
  • [ 68-12-2 ]
  • [ 29866-54-4 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 45, p. 6053 - 6056
  • 7
  • [ 2845-89-8 ]
  • [ 75-36-5 ]
  • [ 41068-36-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1980, vol. 16, p. 1610 - 1612[2] Zhurnal Organicheskoi Khimii, 1980, vol. 16, # 9, p. 1893 - 1895
[3] Journal of Chemical Research, 2005, # 2, p. 80 - 81
[4] Bulletin of the Chemical Society of Japan, 1953, vol. 26, p. 331,334
[5] Patent: WO2011/23795, 2011, A1, . Location in patent: Page/Page column 25
  • 8
  • [ 2845-89-8 ]
  • [ 108-24-7 ]
  • [ 41068-36-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 9, p. 2535 - 2544
[2] Journal of Organic Chemistry USSR (English Translation), 1980, vol. 16, p. 1610 - 1612[3] Zhurnal Organicheskoi Khimii, 1980, vol. 16, # 9, p. 1893 - 1895
[4] Bulletin de la Societe Chimique de France, 1969, p. 2747 - 2753
  • 9
  • [ 2845-89-8 ]
  • [ 57479-70-6 ]
Reference: [1] Yuki Gosei Kagaku Kyokaishi, 1959, vol. 17, p. 697,699[2] Chem.Abstr., 1960, p. 2220
  • 10
  • [ 547-63-7 ]
  • [ 2845-89-8 ]
  • [ 32454-33-4 ]
Reference: [1] Organic Letters, 2008, vol. 10, # 8, p. 1549 - 1552
  • 11
  • [ 2845-89-8 ]
  • [ 21971-21-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 9, p. 2535 - 2544
[2] Yuki Gosei Kagaku Kyokaishi, 1959, vol. 17, p. 697,699[3] Chem.Abstr., 1960, p. 2220
  • 12
  • [ 2845-89-8 ]
  • [ 92248-06-1 ]
  • [ 536-90-3 ]
Reference: [1] Australian Journal of Chemistry, 2015, vol. 68, # 12, p. 1842 - 1853
  • 13
  • [ 2845-89-8 ]
  • [ 858854-82-7 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 9, p. 3416 - 3437
  • 14
  • [ 2845-89-8 ]
  • [ 219735-98-5 ]
  • [ 755027-21-5 ]
Reference: [1] Synthesis (Germany), 2013, vol. 45, # 12, p. 1635 - 1640
[2] Organic Letters, 2010, vol. 12, # 9, p. 2104 - 2107
[3] Journal of the American Chemical Society, 2013, vol. 135, # 49, p. 18350 - 18353
  • 15
  • [ 110-00-9 ]
  • [ 2845-89-8 ]
  • [ 35461-93-9 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 2, p. 471 - 483
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