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[ CAS No. 6940-78-9 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
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Chemical Structure| 6940-78-9
Chemical Structure| 6940-78-9
Structure of 6940-78-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6940-78-9 ]

CAS No. :6940-78-9 MDL No. :MFCD00001010
Formula : C4H8BrCl Boiling Point : -
Linear Structure Formula :- InChI Key :NIDSRGCVYOEDFW-UHFFFAOYSA-N
M.W :171.46 Pubchem ID :81364
Synonyms :

Calculated chemistry of [ 6940-78-9 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.01
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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 2.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.22 mg/ml ; 0.00712 mol/l
Class : Soluble
Log S (Ali) : -1.93
Solubility : 2.03 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.187 mg/ml ; 0.00109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 6940-78-9 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6940-78-9 ]

* 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 [ 6940-78-9 ]
  • Downstream synthetic route of [ 6940-78-9 ]

[ 6940-78-9 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 6940-78-9 ]
  • [ 7732-18-5 ]
  • [ 31518-14-6 ]
Reference: [1] Patent: US4599435, 1986, A,
  • 2
  • [ 30379-55-6 ]
  • [ 109-70-6 ]
  • [ 6940-78-9 ]
YieldReaction ConditionsOperation in experiment
32%
Stage #1: With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -70 - -30℃; for 1 h;
Stage #2: at -70 - 20℃; for 2.5 h;
To a solution of diisopropylamine (1.1 mL, 8.0 mmol) in THF (10 mL) was added dropwise n-butyllithium 1.6 M hexane solution (5.0 mL, 8.0 mmol) at -30°C, and the mixture was stirred at the same temperature for 30 min. Thereto was added dropwise a solution of (benzyloxy)acetic acid (0.60 g, 3.6 mmol) in THF (5 mL) at -70°C, and the mixture was stirred at the same temperature for 30 min. Further, at the same temperature, 1-bromo-3-chloropropane (3.6 mL, 36 mmol) was added, and the mixture was stirred at the same temperature for 30 min and then at room temperature for 2 hr. The reaction mixture was added to ice-cooled water, and the mixture was washed with ethyl acetate. The aqueous layer was adjusted to pH 3 - 4 with 6 M hydrochloric acid, and the mixture was extracted with ethyl acetate. The organic layer was washed with saturated brine, dried over anhydrous magnesium sulfate, and the solvent was evaporated under reduced pressure. The obtained residue was purified by silica gel column chromatography (hexane/ethyl acetate=100/0 - 50/50) to give the title compound as a colorless oil (0.28 g, 32percent). 1H NMR (CDCl3) δ: 1. 91 - 2.06 (4 H, m), 3.54 (2 H, t, J=5.1 Hz), 4.08 (1 H, t, J=6.6 Hz), 4.55 and 4.74 (2 H, d, J=11.4 Hz), 7.34 - 7.39 (5 H, m).
Reference: [1] Patent: EP2455380, 2012, A1, . Location in patent: Page/Page column 79
  • 3
  • [ 928-51-8 ]
  • [ 6940-78-9 ]
Reference: [1] Journal of Physical Chemistry, 1995, vol. 99, # 32, p. 12195 - 12203
[2] Journal of Organic Chemistry, 1957, vol. 22, p. 834
[3] Patent: US2868850, 1956, ,
[4] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1955, vol. 241, p. 963
[5] Journal of Organic Chemistry, 1957, vol. 22, p. 834
[6] Journal of the American Chemical Society, 1949, vol. 71, p. 1294
[7] Journal of the American Chemical Society, 1934, vol. 56, p. 1596
[8] Helvetica Chimica Acta, 1956, vol. 39, p. 682,684
[9] Patent: DE961087, 1954, ,
[10] Patent: US2839574, 1954, ,
  • 4
  • [ 109-65-9 ]
  • [ 6940-78-9 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 3162
[2] Journal of the American Chemical Society, 1949, vol. 71, p. 3162
  • 5
  • [ 110-56-5 ]
  • [ 6940-78-9 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 6, p. 1331 - 1333
  • 6
  • [ 6334-96-9 ]
  • [ 6940-78-9 ]
Reference: [1] Ann.Rep.Fac.Pharm.Tokushima Univ., 1953, vol. 2, p. 4,8[2] Chem.Abstr., 1955, p. 15738
  • 7
  • [ 109-99-9 ]
  • [ 110-52-1 ]
  • [ 6940-78-9 ]
Reference: [1] Journal of Organic Chemistry, 1957, vol. 22, p. 834
  • 8
  • [ 109-69-3 ]
  • [ 6940-78-9 ]
  • [ 514206-33-8 ]
  • [ 141507-40-6 ]
  • [ 79504-01-1 ]
Reference: [1] Russian Journal of Organic Chemistry, 2002, vol. 38, # 7, p. 962 - 966
  • 9
  • [ 109-65-9 ]
  • [ 7782-50-5 ]
  • [ 6940-78-9 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 3162
  • 10
  • [ 109-65-9 ]
  • [ 7791-25-5 ]
  • [ 94-36-0 ]
  • [ 6940-78-9 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 3162
  • 11
  • [ 6940-78-9 ]
  • [ 1066-26-8 ]
  • [ 10297-06-0 ]
Reference: [1] European Journal of Organic Chemistry, 2007, # 8, p. 1274 - 1286
[2] Journal of the American Chemical Society, 1949, vol. 71, p. 1294
[3] Bulletin de la Societe Chimique de France, 1961, p. 1324 - 1326
  • 12
  • [ 6940-78-9 ]
  • [ 74-86-2 ]
  • [ 10297-06-0 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1964, p. 2477 - 2480
  • 13
  • [ 6940-78-9 ]
  • [ 352-13-6 ]
  • [ 54540-58-8 ]
Reference: [1] Journal of the American Chemical Society, 2009, vol. 131, # 28, p. 9756 - 9766
  • 14
  • [ 6940-78-9 ]
  • [ 22246-18-0 ]
  • [ 120004-79-7 ]
  • [ 129722-34-5 ]
Reference: [1] Patent: WO2007/118923, 2007, A1, . Location in patent: Page/Page column 7-8
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