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[ CAS No. 14660-52-7 ] {[proInfo.proName]}

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Chemical Structure| 14660-52-7
Chemical Structure| 14660-52-7
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Product Details of [ 14660-52-7 ]

CAS No. :14660-52-7 MDL No. :MFCD00000266
Formula : C7H13BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :AFRWBGJRWRHQOV-UHFFFAOYSA-N
M.W : 209.08 Pubchem ID :84580
Synonyms :

Calculated chemistry of [ 14660-52-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.92
TPSA : 26.3 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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.57
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 2.12
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.11
Solubility : 1.63 mg/ml ; 0.00781 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 0.923 mg/ml ; 0.00441 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.303 mg/ml ; 0.00145 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 14660-52-7 ]

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 [ 14660-52-7 ]

* 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 [ 14660-52-7 ]
  • Downstream synthetic route of [ 14660-52-7 ]

[ 14660-52-7 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 14660-52-7 ]
  • [ 3768-43-2 ]
Reference: [1] Tetrahedron, 1987, vol. 43, # 8, p. 1811 - 1822
  • 2
  • [ 14660-52-7 ]
  • [ 34626-51-2 ]
Reference: [1] Monatshefte fur Chemie, 1998, vol. 129, # 8-9, p. 931 - 936
[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1959, vol. 248, p. 2217
[3] Helvetica Chimica Acta, 1993, vol. 76, p. 1901 - 1915
  • 3
  • [ 14660-52-7 ]
  • [ 7664-93-9 ]
  • [ 34626-51-2 ]
Reference: [1] Patent: US4971987, 1990, A,
  • 4
  • [ 67-56-1 ]
  • [ 14660-52-7 ]
  • [ 5454-83-1 ]
Reference: [1] Synlett, 2007, # 3, p. 491 - 493
  • 5
  • [ 64-17-5 ]
  • [ 2067-33-6 ]
  • [ 14660-52-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 3, p. 563 - 566
[2] Journal of Organic Chemistry, 1980, vol. 45, # 16, p. 3215 - 3227
[3] Tetrahedron Letters, 1988, vol. 29, # 50, p. 6557 - 6560
[4] Angewandte Chemie - International Edition, 2012, vol. 51, # 9, p. 2187 - 2190
[5] Chinese Journal of Chemistry, 2014, vol. 32, # 2, p. 157 - 162
[6] Langmuir, 2016, vol. 32, # 14, p. 3340 - 3347
[7] Tetrahedron, 2017, vol. 73, # 44, p. 6275 - 6285
  • 6
  • [ 2067-33-6 ]
  • [ 14660-52-7 ]
Reference: [1] Patent: EP748310, 1999, B1,
[2] Patent: US5827881, 1998, A,
  • 7
  • [ 626-86-8 ]
  • [ 14660-52-7 ]
Reference: [1] Chemistry - A European Journal, 2016, vol. 22, # 29, p. 9971 - 9974
  • 8
  • [ 5414-21-1 ]
  • [ 14660-52-7 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 16, p. 3215 - 3227
  • 9
  • [ 542-28-9 ]
  • [ 64-17-5 ]
  • [ 14660-52-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1976, p. 2190 - 2193
[2] Journal of Organic Chemistry, 1976, vol. 41, p. 362 - 367
  • 10
  • [ 1968-40-7 ]
  • [ 14660-52-7 ]
Reference:
  • 11
  • [ 13392-69-3 ]
  • [ 14660-52-7 ]
Reference: [1] Langmuir, 2016, vol. 32, # 14, p. 3340 - 3347
  • 12
  • [ 64-17-5 ]
  • [ 5414-21-1 ]
  • [ 14660-52-7 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1950, vol. 231, p. 703
  • 13
  • [ 64-17-5 ]
  • [ 120-92-3 ]
  • [ 14660-52-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 336 - 343
  • 14
  • [ 1968-40-7 ]
  • [ 10035-10-6 ]
  • [ 14660-52-7 ]
Reference:
  • 15
  • [ 14660-52-7 ]
  • [ 26496-94-6 ]
Reference: [1] Patent: US4804658, 1989, A,
  • 16
  • [ 14660-52-7 ]
  • [ 146407-32-1 ]
Reference: [1] Patent: EP1403255, 2004, A1,
  • 17
  • [ 14660-52-7 ]
  • [ 478841-10-0 ]
Reference: [1] Patent: EP1403255, 2004, A1,
  • 18
  • [ 14660-52-7 ]
  • [ 558479-16-6 ]
Reference: [1] Arkivoc, 2018, vol. 2018, # 5, p. 254 - 271
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