Home Cart 0 Sign in  

[ CAS No. 42508-60-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 42508-60-1
Chemical Structure| 42508-60-1
Structure of 42508-60-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 42508-60-1 ]

Related Doc. of [ 42508-60-1 ]

Alternatived Products of [ 42508-60-1 ]

Product Details of [ 42508-60-1 ]

CAS No. :42508-60-1 MDL No. :MFCD00031949
Formula : C8H10ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :JHYYWKUENNZTMD-UHFFFAOYSA-M
M.W : 171.62 Pubchem ID :2734121
Synonyms :

Calculated chemistry of [ 42508-60-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.7
TPSA : 20.95 Ų

Pharmacokinetics

GI absorption : Low
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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : -5.04
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : -2.43
Log Po/w (MLOGP) : 0.78
Log Po/w (SILICOS-IT) : 1.16
Consensus Log Po/w : -0.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 1.06 mg/ml ; 0.00618 mol/l
Class : Soluble
Log S (Ali) : -1.69
Solubility : 3.48 mg/ml ; 0.0203 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.91
Solubility : 2.1 mg/ml ; 0.0122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.14

Safety of [ 42508-60-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 42508-60-1 ]

* 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 [ 42508-60-1 ]
  • Downstream synthetic route of [ 42508-60-1 ]

[ 42508-60-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 42508-60-1 ]
  • [ 529-23-7 ]
  • [ 21352-22-7 ]
YieldReaction ConditionsOperation in experiment
4.8 g
Stage #1: With pyridine; dmap In ethanol for 48 h; Inert atmosphere; Schlenk technique; Reflux
Stage #2: With pyrrolidine In ethanol at 20℃; for 16 h; Inert atmosphere; Schlenk technique; Reflux
A mixture of 2-aminobenzaldehyde (6.0 g, 49.58 mmol), 1-(2-oxopropyl)pyridinium chloride (8.98 g, 52.06 mmol), pyridine (2.6 ml, 32.72 mmol) and 4-dimethylaminopyridine (60 mg, 0.49 mmol) in ethanol (75 ml) were refluxed for 48 h. The reaction mixture was cooled to room temperature and pyrrolidine (10.3 ml, 123.96 mmol) was added, and mixture was then refluxed for 16 h. The volatiles were removed under reduced pressure and the resultant mixture was diluted with aqueous sodium bicarbonate solution (200 ml). The mixture was extracted with dichloromethane (2 x 200 ml). The combined organic layers were washed with brine (200 ml) and dried over anhydrous sodium sulphate. The organic layer was filtered and concentrated under reduced pressure. The residue obtained was purified by flash silica gel column chromatography to yield 4.8 g of product as a yellow solid.
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 9, p. 2073 - 2078
Same Skeleton Products
Historical Records

Related Parent Nucleus of
[ 42508-60-1 ]

Pyridines

Chemical Structure| 17282-41-6

[ 17282-41-6 ]

1-(2-Oxopropyl)pyridin-1-ium bromide

Similarity: 0.95