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[ CAS No. 27129-86-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 27129-86-8
Chemical Structure| 27129-86-8
Chemical Structure| 27129-86-8
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Product Details of [ 27129-86-8 ]

CAS No. :27129-86-8 MDL No. :MFCD00013539
Formula : C9H11Br Boiling Point : -
Linear Structure Formula :- InChI Key :QXDHXCVJGBTQMK-UHFFFAOYSA-N
M.W : 199.09 Pubchem ID :141334
Synonyms :

Calculated chemistry of [ 27129-86-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.21
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.57
Log Po/w (XLOGP3) : 3.21
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 3.71
Log Po/w (SILICOS-IT) : 3.77
Consensus Log Po/w : 3.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.47
Solubility : 0.0667 mg/ml ; 0.000335 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.261 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.43
Solubility : 0.00735 mg/ml ; 0.0000369 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 27129-86-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 27129-86-8 ]

* 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 [ 27129-86-8 ]
  • Downstream synthetic route of [ 27129-86-8 ]

[ 27129-86-8 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 27129-87-9 ]
  • [ 27129-86-8 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 44, p. 14488 - 14492
[2] Australian Journal of Chemistry, 2009, vol. 62, # 7, p. 700 - 710
[3] Journal of Organic Chemistry, 1961, vol. 26, p. 2310 - 2316
[4] Journal of Medicinal Chemistry, 1989, vol. 32, # 8, p. 1757 - 1763
[5] Pest Management Science, 2000, vol. 56, # 10, p. 875 - 881
[6] Journal of the American Chemical Society, 2008, vol. 130, # 34, p. 11254 - 11255
[7] European Journal of Organic Chemistry, 2017, vol. 2017, # 5, p. 996 - 1003
  • 2
  • [ 108-67-8 ]
  • [ 27129-86-8 ]
Reference: [1] Journal of Organometallic Chemistry, 2001, vol. 627, # 2, p. 179 - 188
[2] Advanced Synthesis and Catalysis, 2018, vol. 360, # 21, p. 4197 - 4204
[3] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1991, # 5, p. 679 - 683
[4] Chemische Berichte, 1982, vol. 115, # 11, p. 3631 - 3652
[5] Chemische Berichte, 1883, vol. 16, p. 1577
[6] Chemische Berichte, 1900, vol. 33, p. 344
[7] Journal of the American Chemical Society, 1950, vol. 72, p. 3814
[8] Journal of the American Chemical Society, 1957, vol. 79, p. 4229,4230
[9] Bulletin de la Societe Chimique de France, 1938, vol. <5>5, p. 653,655,664
[10] Journal of Organic Chemistry, 1975, vol. 40, # 22, p. 3200 - 3208
[11] Journal of Organic Chemistry, 1978, vol. 43, p. 101 - 105
[12] Journal of the Chemical Society [Section] C: Organic, 1970, p. 1138 - 1141
[13] Tetrahedron, 1969, vol. 25, p. 2349 - 2365
[14] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1976, p. 1104 - 1111
[15] Journal of the Chemical Society, 1962, p. 4170 - 4178
[16] Chemical & Pharmaceutical Bulletin, 1985, vol. 33, # 10, p. 4175 - 4181
[17] Russian Journal of Organic Chemistry, 1994, vol. 30, # 9.2, p. 1432 - 1434[18] Zhurnal Organicheskoi Khimii, 1994, vol. 30, # 9, p. 1365 - 1367
[19] European Journal of Organic Chemistry, 1999, # 7, p. 1709 - 1718
[20] Russian Journal of Organic Chemistry, 2002, vol. 38, # 7, p. 962 - 966
[21] European Journal of Organic Chemistry, 2017, vol. 2017, # 5, p. 996 - 1003
  • 3
  • [ 108-67-8 ]
  • [ 27129-86-8 ]
  • [ 576-83-0 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 17, p. 6023 - 6026
[2] Journal of Organometallic Chemistry, 2005, vol. 690, # 4, p. 1067 - 1079
[3] Tetrahedron Letters, 2007, vol. 48, # 18, p. 3247 - 3250
  • 4
  • [ 499-06-9 ]
  • [ 27129-86-8 ]
Reference: [1] Pest Management Science, 2000, vol. 56, # 10, p. 875 - 881
  • 5
  • [ 5779-95-3 ]
  • [ 27129-86-8 ]
Reference: [1] European Journal of Organic Chemistry, 2017, vol. 2017, # 5, p. 996 - 1003
  • 6
  • [ 108-67-8 ]
  • [ 499-06-9 ]
  • [ 27129-86-8 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1988, vol. 58, # 6, p. 1188 - 1192[2] Zhurnal Obshchei Khimii, 1988, vol. 58, # 6, p. 1336 - 1340
  • 7
  • [ 36583-15-0 ]
  • [ 75-62-7 ]
  • [ 67-72-1 ]
  • [ 27129-86-8 ]
Reference: [1] Journal of Organometallic Chemistry, 1981, vol. 206, # 2, p. 211 - 219
  • 8
  • [ 56-23-5 ]
  • [ 128-08-5 ]
  • [ 108-67-8 ]
  • [ 94-36-0 ]
  • [ 27129-86-8 ]
Reference: [1] Journal of the American Chemical Society, 1957, vol. 79, p. 4229,4230
  • 9
  • [ 27129-86-8 ]
  • [ 6682-69-5 ]
Reference: [1] Journal of the American Chemical Society, 1944, vol. 66, p. 1207,1208
  • 10
  • [ 108-67-8 ]
  • [ 27129-86-8 ]
  • [ 576-83-0 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 17, p. 6023 - 6026
[2] Journal of Organometallic Chemistry, 2005, vol. 690, # 4, p. 1067 - 1079
[3] Tetrahedron Letters, 2007, vol. 48, # 18, p. 3247 - 3250
  • 11
  • [ 27129-86-8 ]
  • [ 42287-87-6 ]
Reference: [1] Journal of the American Chemical Society, 1944, vol. 66, p. 1207,1208
  • 12
  • [ 27129-86-8 ]
  • [ 24424-99-5 ]
  • [ 849440-33-1 ]
  • [ 96293-17-3 ]
Reference: [1] Heterocycles, 2004, vol. 64, p. 505 - 514
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