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[ CAS No. 1033203-41-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1033203-41-6
Chemical Structure| 1033203-41-6
Chemical Structure| 1033203-41-6
Structure of 1033203-41-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1033203-41-6 ]

CAS No. :1033203-41-6 MDL No. :MFCD11100655
Formula : C5H6BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :XCVAQMLOGLDTNX-UHFFFAOYSA-N
M.W :188.03 Pubchem ID :18788657
Synonyms :

Calculated chemistry of [ 1033203-41-6 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.75
TPSA : 64.93 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) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.87
Log Po/w (XLOGP3) : 0.51
Log Po/w (WLOGP) : 1.02
Log Po/w (MLOGP) : -0.03
Log Po/w (SILICOS-IT) : 0.67
Consensus Log Po/w : 0.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.82
Solubility : 2.84 mg/ml ; 0.0151 mol/l
Class : Very soluble
Log S (Ali) : -1.44
Solubility : 6.76 mg/ml ; 0.036 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.16
Solubility : 1.3 mg/ml ; 0.0069 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 1033203-41-6 ]

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

Application In Synthesis of [ 1033203-41-6 ]

* 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 [ 1033203-41-6 ]
  • Downstream synthetic route of [ 1033203-41-6 ]

[ 1033203-41-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 84487-15-0 ]
  • [ 1033203-41-6 ]
YieldReaction ConditionsOperation in experiment
78% at 75℃; for 4 h; 2-Bromo-5-nitropyridin-4-amine (300.0 mg, 2.48 mmol) and Fe (300.0 mg, 5.37 mmol) were added to AcOH, and the reaction mixture was stirred at 75° C. for 4 hours and then cooled to room temperature. The reaction mixture was filtered through celite and then concentrated under reduced pressure. The residue was purified by column chromatography (n-Hex:EtOAc=50:50) on amine silica. The fractions containing the product were collected and concentrated to obtain brown solid compound of 6-bromopyridine-3,4-diamine (200.0 mg, 78percent). [1234] 1H-NMR (400 MHz, DMSO-d6); δ: 7.39 (s, 1H), 6.42 (s, 1H), 5.74 (brs, 2H), 4.66 (brs, 2H)
Reference: [1] Patent: US2014/315888, 2014, A1, . Location in patent: Paragraph 1233-1234
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