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[ CAS No. 63875-01-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 63875-01-4
Chemical Structure| 63875-01-4
Structure of 63875-01-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 63875-01-4 ]

CAS No. :63875-01-4 MDL No. :MFCD06410683
Formula : C7H7NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :SUMAWDZJEIQACJ-UHFFFAOYSA-N
M.W : 121.14 Pubchem ID :2763000
Synonyms :

Calculated chemistry of [ 63875-01-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.59
TPSA : 29.96 ?2

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) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : 0.55
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : 0.13
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 1.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.36
Solubility : 5.23 mg/ml ; 0.0432 mol/l
Class : Very soluble
Log S (Ali) : -0.75
Solubility : 21.5 mg/ml ; 0.177 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.31
Solubility : 0.589 mg/ml ; 0.00486 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.02

Safety of [ 63875-01-4 ]

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

Application In Synthesis of [ 63875-01-4 ]

* 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 [ 63875-01-4 ]

[ 63875-01-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 63875-01-4 ]
  • [ 105250-16-6 ]
  • 2
  • [ 105250-16-6 ]
  • [ 63875-01-4 ]
YieldReaction ConditionsOperation in experiment
20% With pyridine; chromium(VI) oxide; In dichloromethane; at 20℃; for 0.5h; A solution of chromium (Vl) oxide (2 g, 20 mmol), pyridine (4 mL, 50 mmol) and 20 mL of dichloromefhane was stirred at room temperature for 30 minutes. To this mixture, cooled with an ice water bath, (2-methyl-pyridin-4-yl)-methanol (48, 0.5 g, 4.0 mmol) in 5 mL of dichloromethane was added. The reaction mixture was stirred at room temperature for 30 minutes. The reaction mixture was cooled with an ice water bath and diluted with ethyl acetate, then filtered through a pad of Celite, The filtrate was concentrated under vacuum and the residue was purified by silica gel chromatography eluting with hexanes and ethyl acetate to provide the desired compound as a colorless liquid (21b, 0.1 g, 20%),
With manganese(IV) oxide; In chloroform; for 18h;Heating / reflux; Example 32: Preparation of 2-methyl-pyridine-4-carbaldehvde; [00421] (2-Methyl-pyridin-4-yl)-methanol (1.3 g, 10.6 mmol) (prepared according to the literature procedure, see Ragan, J.A. etal. Synthesis, 2002, 4, 483-486) and MnO2 (5 .0 g, 57.5 mmol) in CHCI3 (50 mL) was refluxed for 18 h. The reaction mixture was cooled to room temperature and filtered. The filter cake was washed with CHCI3 (2 x 100 mL). The combined filtrates were concentrated under reduced pressure and the resulting residue was purified by flash column chromatography on silica gel (EtOAc/Hexanes, 3:7) to provide desired aldehyde. Mass spectrum m/z : 122.1 (M+H).
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