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[ CAS No. 156094-63-2 ] {[proInfo.proName]}

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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+
3d Animation Molecule Structure of 156094-63-2
Chemical Structure| 156094-63-2
Chemical Structure| 156094-63-2
Structure of 156094-63-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 156094-63-2 ]

CAS No. :156094-63-2 MDL No. :MFCD16607559
Formula : C7H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :XHWDFGQAXHSIMH-UHFFFAOYSA-N
M.W : 202.05 Pubchem ID :10081550
Synonyms :

Calculated chemistry of [ 156094-63-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.56
TPSA : 22.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.628 mg/ml ; 0.00311 mol/l
Class : Soluble
Log S (Ali) : -1.83
Solubility : 2.98 mg/ml ; 0.0147 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.0777 mg/ml ; 0.000385 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 156094-63-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501 UN#:3261
Hazard Statements:H302+H312-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 156094-63-2 ]

* 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 [ 156094-63-2 ]
  • Downstream synthetic route of [ 156094-63-2 ]

[ 156094-63-2 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 63071-03-4 ]
  • [ 156094-63-2 ]
YieldReaction ConditionsOperation in experiment
66% With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane for 8 h; Inert atmosphere; Reflux 1.07 g (6.01 mmol) of N-bromosuccinimide (NBS) and 49.3 mg ( 0.300 mmol) of azobisisobutyronitrile(AIBN) were mixed in 8 mL of carbon tetrachloride (CCl4) under nitrogen atmosphere. Themixture was then heated and 0.73 mL (6.00 mmol) of 2-methoxy-6-methylpyridine was added. Afterrefluxed 8 hours in oil bath, the mixture was cooled to ambient temperature. The crude was thenconcentrated in vacuo, and purified by silica-gel column chromatography [eluent: chroloform /hexane = 1:1 (v/v) ] to give 619 mg (66 percent yield) of 2-bromomethyl-6-methoxypyridine as acolorless liquid. 1H NMR (400 MHz CDCl3) δ 7.55 (dd, J = 8.2 Hz, J = 7.3 Hz, 1H), 7.32 (d, J = 7.3 Hz, 1H),6.99 (d, J = 8.2 Hz, 1H), 4.56 (s, 2H), 3.94 (s, 3H).
Reference: [1] Bulletin of the Chemical Society of Japan, 2015, vol. 88, # 7, p. 963 - 965
  • 2
  • [ 63071-12-5 ]
  • [ 156094-63-2 ]
Reference: [1] Patent: WO2011/79076, 2011, A1, . Location in patent: Page/Page column 93
[2] Patent: WO2012/27261, 2012, A1, . Location in patent: Page/Page column 577; 578
  • 3
  • [ 63071-03-4 ]
  • [ 156094-63-2 ]
Reference: [1] Synthetic Communications, 1994, vol. 24, # 10, p. 1367 - 1379
  • 4
  • [ 3279-76-3 ]
  • [ 156094-63-2 ]
Reference: [1] Synthetic Communications, 1994, vol. 24, # 10, p. 1367 - 1379
  • 5
  • [ 26256-72-4 ]
  • [ 156094-63-2 ]
Reference: [1] Patent: WO2011/79076, 2011, A1,
  • 6
  • [ 19621-92-2 ]
  • [ 156094-63-2 ]
Reference: [1] Patent: WO2011/79076, 2011, A1,
  • 7
  • [ 26893-73-2 ]
  • [ 156094-63-2 ]
Reference: [1] Patent: WO2012/27261, 2012, A1,
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