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[ CAS No. 54512-75-3 ] {[proInfo.proName]}

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Chemical Structure| 54512-75-3
Chemical Structure| 54512-75-3
Structure of 54512-75-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 54512-75-3 ]

CAS No. :54512-75-3 MDL No. :MFCD00001016
Formula : C5H10BrCl Boiling Point : -
Linear Structure Formula :- InChI Key :PHHNNDKXQVKJEP-UHFFFAOYSA-N
M.W : 185.49 Pubchem ID :96070
Synonyms :

Calculated chemistry of [ 54512-75-3 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.82
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 2.79
Log Po/w (MLOGP) : 3.13
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.746 mg/ml ; 0.00402 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.927 mg/ml ; 0.005 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.37
Solubility : 0.0786 mg/ml ; 0.000424 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.73

Safety of [ 54512-75-3 ]

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 [ 54512-75-3 ]

* 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 [ 54512-75-3 ]
  • Downstream synthetic route of [ 54512-75-3 ]

[ 54512-75-3 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 54512-75-3 ]
  • [ 1224161-11-8 ]
  • [ 628-77-3 ]
  • [ 1224161-12-9 ]
Reference: [1] Tetrahedron, 2010, vol. 66, # 14, p. 2642 - 2653
  • 2
  • [ 5259-98-3 ]
  • [ 54512-75-3 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1949, p. 472
[2] Journal of Organic Chemistry USSR (English Translation), 1982, vol. 18, # 8, p. 1419 - 1422[3] Zhurnal Organicheskoi Khimii, 1982, vol. 18, # 8, p. 1623 - 1628
[4] European Journal of Organic Chemistry, 2015, vol. 2015, # 1, p. 81 - 85
  • 3
  • [ 92948-25-9 ]
  • [ 99032-67-4 ]
  • [ 54512-75-3 ]
  • [ 1160105-89-4 ]
  • [ 1224161-11-8 ]
Reference: [1] Tetrahedron, 2010, vol. 66, # 14, p. 2642 - 2653
  • 4
  • [ 74098-30-9 ]
  • [ 54512-75-3 ]
Reference: [1] Chemische Berichte, 1936, vol. 69, p. 403[2] Zhurnal Obshchei Khimii, 1936, vol. 6, p. 812
  • 5
  • [ 34626-51-2 ]
  • [ 54512-75-3 ]
Reference: [1] Journal of Physical Chemistry, 1995, vol. 99, # 32, p. 12195 - 12203
  • 6
  • [ 543-59-9 ]
  • [ 54512-75-3 ]
  • [ 108200-26-6 ]
  • [ 130778-73-3 ]
  • [ 74732-64-2 ]
  • [ 130778-74-4 ]
Reference: [1] Canadian Journal of Chemistry, 1990, vol. 68, # 10, p. 1668 - 1675
[2] Canadian Journal of Chemistry, 1990, vol. 68, # 10, p. 1668 - 1675
  • 7
  • [ 543-59-9 ]
  • [ 54512-75-3 ]
  • [ 13811-29-5 ]
  • [ 108200-26-6 ]
  • [ 130778-73-3 ]
  • [ 74732-64-2 ]
  • [ 130778-74-4 ]
Reference: [1] Canadian Journal of Chemistry, 1990, vol. 68, # 10, p. 1668 - 1675
  • 8
  • [ 543-59-9 ]
  • [ 75-35-4 ]
  • [ 54512-75-3 ]
  • [ 108200-26-6 ]
  • [ 130778-73-3 ]
  • [ 74732-64-2 ]
  • [ 130778-74-4 ]
  • [ 130778-75-5 ]
Reference: [1] Canadian Journal of Chemistry, 1990, vol. 68, # 10, p. 1668 - 1675
  • 9
  • [ 74098-30-9 ]
  • [ 7726-95-6 ]
  • [ 7789-60-8 ]
  • [ 54512-75-3 ]
  • [ 100-47-0 ]
Reference: [1] Chemische Berichte, 1936, vol. 69, p. 403[2] Zhurnal Obshchei Khimii, 1936, vol. 6, p. 812
  • 10
  • [ 54512-75-3 ]
  • [ 928-50-7 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1964, p. 2471 - 2476
  • 11
  • [ 54512-75-3 ]
  • [ 2162-98-3 ]
Reference: [1] Tetrahedron Letters, 1995, vol. 36, # 47, p. 8565 - 8568
[2] Bulletin de la Societe Chimique de France, 1960, p. 1807 - 1812
[3] Bulletin de la Societe Chimique de France, 1960, p. 1807 - 1812
[4] Advanced Synthesis and Catalysis, 2016, vol. 358, # 15, p. 2427 - 2430
  • 12
  • [ 54512-75-3 ]
  • [ 1730-25-2 ]
  • [ 871-90-9 ]
Reference: [1] Synthetic Communications, 1994, vol. 24, # 11, p. 1557 - 1564
[2] Tetrahedron Letters, 1995, vol. 36, # 47, p. 8565 - 8568
  • 13
  • [ 54512-75-3 ]
  • [ 106-95-6 ]
  • [ 871-90-9 ]
Reference: [1] Organic Syntheses, 1999, vol. 76, p. 221 - 221
  • 14
  • [ 54512-75-3 ]
  • [ 7103-09-5 ]
  • [ 872-06-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 10, p. 3524 - 3548
  • 15
  • [ 54512-75-3 ]
  • [ 107202-39-1 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 2, p. 237 - 240
  • 16
  • [ 54512-75-3 ]
  • [ 109183-71-3 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 2, p. 237 - 240
  • 17
  • [ 54512-75-3 ]
  • [ 95-92-1 ]
  • [ 78834-75-0 ]
YieldReaction ConditionsOperation in experiment
90%
Stage #2: at -15℃;
Stage #3: With hydrogenchloride In tetrahydrofuran
(Example 1) Example 1 was carried out in a reaction apparatus 10 shown in Figure 1. A main flow channel 12 is a circular pipe made from stainless steel, and introduction points 12o and 12p are 180-degree T-shaped mixture flow channels made from stainless steel. A Grignard reagent: 1-bromomagnesium-5-chloropentane (0.45 mol/L) was diluted by a tetrahydrofuran solvent and the diluted solution was used as a raw material M2. The reagent 1-bromomagnesium-5-chloropentane was prepared by adding a magnesium powder to 1-bromo-5-chloropentane. Diethyl oxalate (7.4 mol/L) which had not been diluted by the solvent was used as a raw material M1. The raw material M2 and the raw material M1 were supplied to a flowing-type fine reaction flow channel 32, at 110 mL/min and 5.1 mL/min, respectively. Used pumps 20 and 26 were a smooth flow pump made by TACMINA CORPORATION. From the above described conditions, a mixed solution of these materials stays in the flowing-type fine reaction flow channel 32 for approximately 14 seconds. The Grignard reagent and diethyl oxalate were accommodated in a supply container and controlled at 10°C and room temperature respectively, and a thermostatic liquid tank 28 accommodated methanol as a refrigerant 30 and was controlled at -15°C. The produced liquid was collected and quenched with a dilute hydrochloric acid. The target substance of ethyl-7-chloro-2-oxalic pentane was obtained in the yield of 90percent.
Reference: [1] Patent: EP2065354, 2009, A1, . Location in patent: Page/Page column 11-12
[2] Patent: WO2006/22511, 2006, A1, . Location in patent: Page/Page column 10-11
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