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[ CAS No. 1678-53-1 ] 3-Methyl-4-nitropyridine

Cat. No.: A136305
Chemical Structure| 1678-53-1
Chemical Structure| 1678-53-1
Structure of 1678-53-1 * Storage: Inert atmosphere,2-8°C
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
98% 250mg $10.00 Inquiry Inquiry
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Product Details of [ 1678-53-1 ]

CAS No. :1678-53-1 MDL No. :MFCD03095084
Formula : C6H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UYAWSMUOLFSNGC-UHFFFAOYSA-N
M.W : 138.12 Pubchem ID :818233
Synonyms :

Calculated chemistry of [ 1678-53-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.02
TPSA : 58.71 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) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.17
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 0.41
Log Po/w (SILICOS-IT) : -0.35
Consensus Log Po/w : 0.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 2.54 mg/ml ; 0.0184 mol/l
Class : Very soluble
Log S (Ali) : -1.87
Solubility : 1.85 mg/ml ; 0.0134 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.76
Solubility : 2.38 mg/ml ; 0.0172 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 1678-53-1 ]

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 [ 1678-53-1 ]

* 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 [ 1678-53-1 ]
  • Downstream synthetic route of [ 1678-53-1 ]

[ 1678-53-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1678-53-1 ]
  • [ 109113-39-5 ]
Reference: [1] Tetrahedron, 1993, vol. 49, # 14, p. 2885 - 2914
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