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[ CAS No. 858275-30-6 ] {[proInfo.proName]}

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Chemical Structure| 858275-30-6
Chemical Structure| 858275-30-6
Structure of 858275-30-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 858275-30-6 ]

CAS No. :858275-30-6 MDL No. :MFCD11616737
Formula : C9H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :DXESDXYYNGHALB-UHFFFAOYSA-N
M.W : 160.17 Pubchem ID :49759028
Synonyms :

Calculated chemistry of [ 858275-30-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.45
TPSA : 45.75 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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.17
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : 0.67
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.4 mg/ml ; 0.00873 mol/l
Class : Soluble
Log S (Ali) : -1.73
Solubility : 3.01 mg/ml ; 0.0188 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.0932 mg/ml ; 0.000582 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 858275-30-6 ]

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

Application In Synthesis of [ 858275-30-6 ]

* 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 [ 858275-30-6 ]
  • Downstream synthetic route of [ 858275-30-6 ]

[ 858275-30-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 23612-48-8 ]
  • [ 100-97-0 ]
  • [ 858275-30-6 ]
YieldReaction ConditionsOperation in experiment
60% With acetic acid In water b)
2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde can be prepared as in Example 2 but from 835 mg of 2-methyl-1H-pyrrolo[2,3-b]pyridine in a mixture of 5.3 cm3 of water and 1.6 cm3 of acid acetic and 1.32 g of 1,3,5,7-tetraazatricyclo[3.3.1.1~3,7~]decane.
580 mg of a mixture containing 60percent of 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde is obtained in the form of a beige solid.
The characteristics for 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde are as follows:
LC/MS (1): Retention time: 1.7 min
Mass spectrum (1): (ES+): m/z=161 [MH+]
Reference: [1] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 21, p. 6782 - 6795
[2] Patent: US2009/253679, 2009, A1, . Location in patent: Page/Page column 37
  • 2
  • [ 23612-48-8 ]
  • [ 858275-30-6 ]
Reference: [1] Journal of the Chemical Society, 1945, p. 603,607
  • 3
  • [ 7463-30-1 ]
  • [ 858275-30-6 ]
Reference: [1] Journal of the Chemical Society, 1945, p. 603,607
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