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[ CAS No. 55279-29-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 55279-29-3
Chemical Structure| 55279-29-3
Structure of 55279-29-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 55279-29-3 ]

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Product Details of [ 55279-29-3 ]

CAS No. :55279-29-3 MDL No. :MFCD06410684
Formula : C6H6N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :NDEGFXFYOKVWAK-UHFFFAOYSA-N
M.W : 122.12 Pubchem ID :2763001
Synonyms :

Calculated chemistry of [ 55279-29-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.03
TPSA : 55.98 ?2

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) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.62
Log Po/w (XLOGP3) : 0.18
Log Po/w (WLOGP) : 0.48
Log Po/w (MLOGP) : -0.84
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 0.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.14
Solubility : 8.89 mg/ml ; 0.0728 mol/l
Class : Very soluble
Log S (Ali) : -0.91
Solubility : 14.9 mg/ml ; 0.122 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.57
Solubility : 3.3 mg/ml ; 0.027 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.07

Safety of [ 55279-29-3 ]

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

Application In Synthesis of [ 55279-29-3 ]

* 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 [ 55279-29-3 ]

[ 55279-29-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 152398-05-5 ]
  • [ 55279-29-3 ]
YieldReaction ConditionsOperation in experiment
85% With manganese(IV) oxide; In chloroform; at 20℃; for 48h; Step 3: [MN02] (29 g, 334 [MMOL)] was added, in one portion, at RT, to a suspension of <strong>[152398-05-5]3-amino-4-hydroxymethyl pyridine</strong> (5.0 g, 40.3 [MMOL)] in [CHC13] (500 ml) with good stirring. After 2 days, the solid was filtered through a pad of Celite and washed with [CHC13.] Removal of the solvent using reduced pressure yielded 4.2 g (85%) of a yellow solid.
85% With manganese(IV) oxide; In chloroform; at 20℃; for 48h; Manganese dioxide (29 gr.; 334 mmoles) was added, in one portion, at room temperature, to a suspension of <strong>[152398-05-5]3-amino-4-hydroxymethyl pyridine</strong> 290 (5.0 gr.; 40.3 mmoles) in 500 ml of chloroform with good stirring. After two days, the solid is filtered through a pad of Celite and washed with chloroform. Removal of the solvent using reduced pressure yielded 4.2 grams (85%) of Compound 291 as a yellow solid.
10.1 g With manganese(IV) oxide; In chloroform; at 20℃; for 18h; Reference Example 39-1 3-Aminopyridine-4-carboaldehyde A solution of (3-aminopyridin-4-yl)-methanol (10.4 g) and manganese dioxide (50.3 g) in chloroform (100 mL) was stirred at room temperature for 18 hours. The reaction solution was filtered through Celite and concentrated to give the title compound (10.1 g). LC-MS ([M+H]+/Rt (min)): 123.0/0.218
  • 2
  • [ 7579-20-6 ]
  • [ 55279-29-3 ]
  • 3
  • [ 1001-26-9 ]
  • [ 55279-29-3 ]
  • ethyl 1,7-naphthyridine-3-carboxylate hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
16.8 g To a solution of the compound of Reference Example 39-1 (10.1 g) and <strong>[1001-26-9]ethyl 3-ethoxyacrylate</strong> (13.8 mL) in chloroform (100 mL) was added TFA (63.9 mL) with ice-cooling, and the mixture was stirred for 1 hour with heating under reflux. The reaction solution was concentrated, and the redisue was dissolved in ethyl acetate, washed with saturated aqueous sodium bicarbonate solution and brine, dried over anhydrous sodium sulfate, filtered, and then concentrated in vacuo. The resulting crude product was dissolved in ethyl acetate (350 mL), and then 4 mol/L hydrochloric acid-ethyl acetate solution (42 mL) was added thereto, and the mixture was stirred for 1 hour. The resulting solid was filtered to give the title compound (16.8 g). LC-MS ([M+H]+/Rt (min)): 203.1/0.619
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