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[ CAS No. 36255-44-4 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 36255-44-4
Chemical Structure| 36255-44-4
Structure of 36255-44-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 36255-44-4 ]

CAS No. :36255-44-4 MDL No. :MFCD00013245
Formula : C5H11BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ODZZAIFAQLODKN-UHFFFAOYSA-N
M.W : 183.04 Pubchem ID :118932
Synonyms :

Calculated chemistry of [ 36255-44-4 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.19
TPSA : 18.46 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) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 1.21
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 1.44

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.47
Solubility : 6.16 mg/ml ; 0.0336 mol/l
Class : Very soluble
Log S (Ali) : -1.19
Solubility : 11.7 mg/ml ; 0.0639 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.85
Solubility : 2.61 mg/ml ; 0.0143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 36255-44-4 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 36255-44-4 ]

* 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 [ 36255-44-4 ]
  • Downstream synthetic route of [ 36255-44-4 ]

[ 36255-44-4 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 6044-68-4 ]
  • [ 36255-44-4 ]
Reference: [1] Synthetic Communications, 1985, vol. 15, # 2, p. 87 - 90
  • 2
  • [ 67-56-1 ]
  • [ 107-02-8 ]
  • [ 36255-44-4 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 11, p. 2433 - 2434
[2] Tetrahedron, 1981, vol. 37, # 23, p. 4069 - 4079
[3] Journal of the Chemical Society, Chemical Communications, 1981, # 7, p. 306 - 307
  • 3
  • [ 107-02-8 ]
  • [ 149-73-5 ]
  • [ 36255-44-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1979, p. 2550 - 2558
  • 4
  • [ 65032-54-4 ]
  • [ 149-73-5 ]
  • [ 36255-44-4 ]
Reference: [1] Synlett, 2010, # 6, p. 982 - 986
  • 5
  • [ 67-56-1 ]
  • [ 59635-13-1 ]
  • [ 36255-44-4 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 14, p. 3164 - 3170
[2] Bulletin de la Societe Chimique de France, 1935, vol. <5>2, p. 2148
  • 6
  • [ 67-56-1 ]
  • [ 10035-10-6 ]
  • [ 107-02-8 ]
  • [ 36255-44-4 ]
  • [ 59635-13-1 ]
  • [ 14315-97-0 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1935, vol. <5>2, p. 2148
  • 7
  • [ 36255-44-4 ]
  • [ 143-33-9 ]
  • [ 14618-78-1 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 11, p. 2433 - 2434
[2] Journal of Organic Chemistry, 1988, vol. 53, # 14, p. 3164 - 3170
  • 8
  • [ 36255-44-4 ]
  • [ 151-50-8 ]
  • [ 14618-78-1 ]
Reference: [1] Chahidzadeh, Bl. <5> 2 <1935> 2150,
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