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Chemistry
Organic Building Blocks
Bromides
3-Bromo-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Chemistry
Organic Building Blocks
Heterocyclic Building Blocks
Bromides
Amides Other Aromatic Heterocycles

[ CAS No. 54738-73-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 54738-73-7
Chemical Structure| 54738-73-7
Chemical Structure| 54738-73-7
Structure of 54738-73-7 * Storage: {[proInfo.prStorage]}
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For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 54738-73-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 54738-73-7 ]

SDS Specification
Alternatived Products of [ 54738-73-7 ]

Product Details of [ 54738-73-7 ]

CAS No. :54738-73-7 MDL No. :MFCD00835293
Formula : C5H3BrN4O Boiling Point : -
Linear Structure Formula :- InChI Key :KAHCKNUEZSETEP-UHFFFAOYSA-N
M.W : 215.01 Pubchem ID :135493710
Synonyms :

Calculated chemistry of [ 54738-73-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.21
TPSA : 74.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.78
Log Po/w (XLOGP3) : 0.31
Log Po/w (WLOGP) : 0.41
Log Po/w (MLOGP) : 0.46
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 0.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.97
Solubility : 2.28 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (Ali) : -1.44
Solubility : 7.88 mg/ml ; 0.0367 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.93
Solubility : 0.251 mg/ml ; 0.00117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 54738-73-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 54738-73-7 ]

* 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 [ 54738-73-7 ]
  • Downstream synthetic route of [ 54738-73-7 ]

[ 54738-73-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 5399-92-8 ]
  • [ 54738-73-7 ]
Reference： [1] Patent: WO2017/46738, 2017, A1, . Location in patent: Page/Page column 54; 55
  • 2
  • [ 54738-73-7 ]
  • [ 90914-41-3 ]
Reference： [1] Patent: US2002/156081, 2002, A1,
[2] Patent: US6921763, 2005, B2,
  • 3
  • [ 54738-73-7 ]
  • [ 90914-41-3 ]
Reference： [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 9, p. 1119 - 1127

Tags: 54738-73-7 synthesis path| 54738-73-7 SDS| 54738-73-7 COA| 54738-73-7 purity| 54738-73-7 application| 54738-73-7 NMR| 54738-73-7 COA| 54738-73-7 structure

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