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[ CAS No. 164513-38-6 ] {[proInfo.proName]}

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Chemical Structure| 164513-38-6
Chemical Structure| 164513-38-6
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Product Details of [ 164513-38-6 ]

CAS No. :164513-38-6 MDL No. :MFCD03427664
Formula : C6H6BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :BYGNXKDNIFHZHQ-UHFFFAOYSA-N
M.W : 188.02 Pubchem ID :819937
Synonyms :

Calculated chemistry of [ 164513-38-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.93
TPSA : 33.12 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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.384 mg/ml ; 0.00204 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 1.16 mg/ml ; 0.00619 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.383 mg/ml ; 0.00204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 164513-38-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 164513-38-6 ]

* 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 [ 164513-38-6 ]
  • Downstream synthetic route of [ 164513-38-6 ]

[ 164513-38-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 13466-41-6 ]
  • [ 89581-53-3 ]
  • [ 164513-38-6 ]
  • [ 18368-59-7 ]
Reference: [1] Synlett, 2003, # 11, p. 1678 - 1682
  • 2
  • [ 98198-48-2 ]
  • [ 164513-38-6 ]
YieldReaction ConditionsOperation in experiment
31% With sodium nitrite In sulfuric acid; water a
3-Bromo-6-hydroxy-4-methyl pyridine
Sodium nitrite (5.44 g, 78.8 mmol) in water (14 ml) was added dropwise to 2-amino-5-bromo-4-methylpyridine (12.83 g, 68.6 mmol) in sulphuric acid (20percent) (69 ml) at 0-5° C.
After 1 h at 0° C. the solution was heated to reflux for 1 h.
The solution was basified to pH 10 with sodium hydroxide solution (40percent) and cooled to 5° C. and the precipitated product separated by filtration.
Recrystallisation from ethanol gave the title compound (5.97 g, 31percent) as white needles (m.p.200°-201° C.); δH (D6 -DMSO) 2.17 (3H, s, CH3), 6.40 (1H, s, 3-H), 7.76 (1H, s, 6-H), 11.58 (1H, s, NH): m/z (E.I.) 189 (M+, 100percent), 187 (M+, 97percent); (Found: M+, 186.9634. C6 H6 NOBr requires M, 186.9633).
Reference: [1] Patent: US5536745, 1996, A,
[2] Tetrahedron Letters, 1994, vol. 35, # 22, p. 3771 - 3774
  • 3
  • [ 13466-41-6 ]
  • [ 89581-53-3 ]
  • [ 164513-38-6 ]
  • [ 18368-59-7 ]
Reference: [1] Synlett, 2003, # 11, p. 1678 - 1682
  • 4
  • [ 164513-38-6 ]
  • [ 74-88-4 ]
  • [ 164513-39-7 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 22, p. 3771 - 3774
  • 5
  • [ 164513-38-6 ]
  • [ 778611-64-6 ]
Reference: [1] Molecules, 2012, vol. 17, # 4, p. 4533 - 4544
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