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Chemistry
Heterocyclic Building Blocks
Pyridines
bromo-pyrrolopyridine
5-Bromo-1H-pyrrolo[3,2-b]pyridine
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Pyridines
Pyrroles Bromides Other Aromatic Heterocycles Aromatic Heterocycles
bromo-pyrrolopyridine
Other Aromatic Heterocycles ∩ Bromides Aromatic Heterocycles ∩ Other Aromatic Heterocycles Aromatic Heterocycles ∩ Bromides

[ CAS No. 1000341-51-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1000341-51-4
Chemical Structure| 1000341-51-4
Chemical Structure| 1000341-51-4
Structure of 1000341-51-4 * Storage: {[proInfo.prStorage]}
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For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 1000341-51-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1000341-51-4 ]

SDS Specification
Alternatived Products of [ 1000341-51-4 ]

Product Details of [ 1000341-51-4 ]

CAS No. :1000341-51-4 MDL No. :MFCD09263244
Formula : C7H5BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :KJTANNMEOBCHKP-UHFFFAOYSA-N
M.W : 197.03 Pubchem ID :24729356
Synonyms :

Calculated chemistry of [ 1000341-51-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.79
TPSA : 28.68 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.178 mg/ml ; 0.000903 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 0.938 mg/ml ; 0.00476 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0337 mg/ml ; 0.000171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 1000341-51-4 ]

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 [ 1000341-51-4 ]

* 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.

  • Downstream synthetic route of [ 1000341-51-4 ]

[ 1000341-51-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 100-97-0 ]
  • [ 1000341-51-4 ]
  • [ 1190312-27-6 ]
YieldReaction ConditionsOperation in experiment
56% With acetic acid at 120℃; for 6h; 35.1 Preparation of 1-benzyl-6-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[3,2-b]pyridine-3-carbaldehyde (Example Compound 35) To a mixture of 46 (300 mg, 1.5 mmol) and hexamethylenetetramine (0.32 g, 2.25 mmol) was added AcOH (2 mL). The reaction mixture was stirred at 120 °C for 6 h and was quenched with H?0 (5 ml). The precipitate was collected by filtration to afford 65 (190 mg, 56%) as a yellow solid:3H NMR (300 MHz, DMSO-d6) δ 32.4 (s, 1H), 10.1 (s, 1H), 8.58 (d, J = 2.1 Hz, 1H), 8.47 (s, 1H), 8.18 {d, J = 2.1 Hz, 1H).
Reference： [1]Current Patent Assignee: ZENITH CAPITAL CORP - WO2015/2754, 2015, A2 Location in patent: Paragraph 0267

Tags: 1000341-51-4 synthesis path| 1000341-51-4 SDS| 1000341-51-4 COA| 1000341-51-4 purity| 1000341-51-4 application| 1000341-51-4 NMR| 1000341-51-4 COA| 1000341-51-4 structure

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Pyridines
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