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[ CAS No. 1809-10-5 ] {[proInfo.proName]}

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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+
3d Animation Molecule Structure of 1809-10-5
Chemical Structure| 1809-10-5
Chemical Structure| 1809-10-5
Structure of 1809-10-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1809-10-5 ]

CAS No. :1809-10-5 MDL No. :MFCD00000158
Formula : C5H11Br Boiling Point : -
Linear Structure Formula :- InChI Key :VTOQFOCYBTVOJZ-UHFFFAOYSA-N
M.W : 151.04 Pubchem ID :15738
Synonyms :

Calculated chemistry of [ 1809-10-5 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.02
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) : -5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 2.84
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 1.84
Consensus Log Po/w : 2.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.556 mg/ml ; 0.00368 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.48 mg/ml ; 0.00317 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.35
Solubility : 0.681 mg/ml ; 0.00451 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 1809-10-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1809-10-5 ]

* 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 [ 1809-10-5 ]
  • Downstream synthetic route of [ 1809-10-5 ]

[ 1809-10-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 65007-00-3 ]
  • [ 1809-10-5 ]
  • [ 7399-50-0 ]
  • [ 2294-76-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 47, p. 14793 - 14797[2] Angew. Chem., 2016, vol. 128, # 47, p. 15013 - 15017,5
  • 2
  • [ 109-66-0 ]
  • [ 107-81-3 ]
  • [ 1809-10-5 ]
  • [ 110-53-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1983, p. 635 - 644
[2] Synthesis, 2005, # 9, p. 1473 - 1478
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