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[ CAS No. 139183-91-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 139183-91-8
Chemical Structure| 139183-91-8
Chemical Structure| 139183-91-8
Structure of 139183-91-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 139183-91-8 ]

CAS No. :139183-91-8 MDL No. :MFCD22417057
Formula : C9H12N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SKHKESZMMHHOIE-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :10511572
Synonyms :

Calculated chemistry of [ 139183-91-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.56
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.85
TPSA : 44.12 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) : -7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 0.23
Log Po/w (WLOGP) : 0.62
Log Po/w (MLOGP) : 0.31
Log Po/w (SILICOS-IT) : 0.72
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) : -1.25
Solubility : 10.0 mg/ml ; 0.0556 mol/l
Class : Very soluble
Log S (Ali) : -0.72
Solubility : 34.6 mg/ml ; 0.192 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.36
Solubility : 7.79 mg/ml ; 0.0433 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.71

Safety of [ 139183-91-8 ]

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

Application In Synthesis of [ 139183-91-8 ]

* 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 [ 139183-91-8 ]

[ 139183-91-8 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 139183-91-8 ]
  • 5,6,7,8-Tetrahydro-imidazo[1,5-a]pyridine-6-carboxylic acid; hydrochloride [ No CAS ]
  • 2
  • Imidazo[1,5-a]pyridine-6-carboxylic acid methyl ester; compound with sulfuric acid [ No CAS ]
  • [ 139183-91-8 ]
  • 3
  • [ 139183-91-8 ]
  • 5,6,7,8-Tetrahydro-imidazo[1,5-a]pyridine-6-carbonyl chloride; hydrochloride [ No CAS ]
  • 4
  • [ 139183-91-8 ]
  • N-(2-methoxyphenyl)-5,6,7,8-tetrahydroimidazol[1,5-a]pyridine-6-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
B. Methyl 5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate STR12 The sulfate of methyl imidazo[1,5-a]pyridine-6-carboxylate obtained in A above (2.19 g), 5% paradium-carbon(0.7 g) and acetic acid (30 ml) were put in a 100-ml autoclave, and the mixture was stirred overnight at 70 C. under a hydrogen gas pressure of 65 atmospheres. The insoluble matters were filtered off from the reaction mixture by using Cerite, the filtrate was concentrated to dryness under reduced pressure, an aqueous solution of sodium carbonate was added to the residue, and the resulting mixture was extracted with chloroform. The organic layer collected was dried over anhydrous magnesium sulfate, and the solvent was distilled off from the dried solution under reduced pressure, thus giving 1.4 g of methyl 5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate as solid product.
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