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[ CAS No. 4117-09-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 4117-09-3
Chemical Structure| 4117-09-3
Structure of 4117-09-3 * Storage: {[proInfo.prStorage]}
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Alternatived Products of [ 4117-09-3 ]

Product Details of [ 4117-09-3 ]

CAS No. :4117-09-3 MDL No. :MFCD01631137
Formula : C7H13Br Boiling Point : -
Linear Structure Formula :- InChI Key :GNYDYUQVALBGGZ-UHFFFAOYSA-N
M.W : 177.08 Pubchem ID :524450
Synonyms :

Calculated chemistry of [ 4117-09-3 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 5
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.16
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) : -5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 3.35
Log Po/w (WLOGP) : 3.13
Log Po/w (MLOGP) : 3.31
Log Po/w (SILICOS-IT) : 2.86
Consensus Log Po/w : 3.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.339 mg/ml ; 0.00191 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.166 mg/ml ; 0.000939 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.2
Solubility : 0.112 mg/ml ; 0.000632 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.82

Safety of [ 4117-09-3 ]

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 [ 4117-09-3 ]

* 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 [ 4117-09-3 ]
  • Downstream synthetic route of [ 4117-09-3 ]

[ 4117-09-3 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 4117-09-3 ]
  • [ 4101-68-2 ]
Reference: [1] Journal of Organic Chemistry, 2012, vol. 77, # 8, p. 4171 - 4176
  • 2
  • [ 4117-09-3 ]
  • [ 29823-21-0 ]
  • [ 4101-68-2 ]
Reference: [1] Journal of Organic Chemistry, 2012, vol. 77, # 8, p. 4171 - 4176
  • 3
  • [ 4117-09-3 ]
  • [ 1454-85-9 ]
Reference: [1] Acta Chemica Scandinavica (1947-1973), 1966, vol. 20, p. 992 - 1002
  • 4
  • [ 4117-10-6 ]
  • [ 4117-09-3 ]
Reference: [1] Synlett, 2012, # 4, p. 581 - 584
[2] Journal of the Chemical Society, 1937, p. 1973
[3] Chemische Berichte, 1965, vol. 98, p. 3010 - 3014
[4] Chemische Berichte, 1968, vol. 101, p. 532 - 535
  • 5
  • [ 4549-31-9 ]
  • [ 3070-53-9 ]
  • [ 4117-09-3 ]
Reference: [1] Journal of the American Chemical Society, 1987, vol. 109, p. 2442
  • 6
  • [ 110-52-1 ]
  • [ 1730-25-2 ]
  • [ 4117-09-3 ]
Reference: [1] Synthetic Communications, 1994, vol. 24, # 11, p. 1557 - 1564
  • 7
  • [ 110-52-1 ]
  • [ 1730-25-2 ]
  • [ 1647-16-1 ]
  • [ 4117-09-3 ]
Reference: [1] Organic Process Research and Development, 2007, vol. 11, # 1, p. 60 - 63
  • 8
  • [ 107643-11-8 ]
  • [ 4117-09-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1986, p. 1431 - 1438
  • 9
  • [ 110-52-1 ]
  • [ 106-95-6 ]
  • [ 4117-09-3 ]
Reference: [1] Journal of Organometallic Chemistry, 2001, vol. 628, # 2, p. 169 - 182
  • 10
  • [ 34164-50-6 ]
  • [ 4117-09-3 ]
Reference: [1] Chemische Berichte, 1968, vol. 101, p. 532 - 535
  • 11
  • [ 4549-31-9 ]
  • [ 4117-09-3 ]
Reference: [1] Tetrahedron Letters, 1988, vol. 29, # 10, p. 1137 - 1138
[2] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2010, vol. 65, # 3, p. 414 - 424
  • 12
  • [ 1119-60-4 ]
  • [ 4117-09-3 ]
Reference: [1] Chemische Berichte, 1965, vol. 98, p. 3010 - 3014
  • 13
  • [ 110-52-1 ]
  • [ 106-95-6 ]
  • [ 1647-16-1 ]
  • [ 592-42-7 ]
  • [ 4117-09-3 ]
  • [ 21964-49-8 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1968, p. 3893 - 3903
  • 14
  • [ 4117-09-3 ]
  • [ 29823-21-0 ]
  • [ 4101-68-2 ]
Reference: [1] Journal of Organic Chemistry, 2012, vol. 77, # 8, p. 4171 - 4176
  • 15
  • [ 4117-09-3 ]
  • [ 924307-76-6 ]
Reference: [1] Patent: WO2016/127859, 2016, A1,
[2] Patent: US10059969, 2018, B1,
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