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[ CAS No. 25384-14-9 ] {[proInfo.proName]}

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Chemical Structure| 25384-14-9
Chemical Structure| 25384-14-9
Structure of 25384-14-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 25384-14-9 ]

CAS No. :25384-14-9 MDL No. :MFCD00035477
Formula : C8H10ClNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :APTPPYQXBFFQHZ-UHFFFAOYSA-N
M.W : 171.62 Pubchem ID :168362
Synonyms :

Calculated chemistry of [ 25384-14-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.01
TPSA : 43.09 ?2

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) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 1.44
Consensus Log Po/w : 1.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.29 mg/ml ; 0.00169 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.181 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.781 mg/ml ; 0.00455 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 25384-14-9 ]

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

Application In Synthesis of [ 25384-14-9 ]

* 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 [ 25384-14-9 ]

[ 25384-14-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 22929-52-8 ]
  • [ 25384-14-9 ]
  • [ 17592-98-2 ]
  • 2
  • [ 25415-67-2 ]
  • [ 25384-14-9 ]
  • [ 342642-32-4 ]
YieldReaction ConditionsOperation in experiment
93% With sodium acetate; In water; at 100℃; for 18h; EXAMPLE 37 (FROM TABLE 1) 5-Bromo-2-oxo-1,2-dihydroindol-3-ylidenemethyl)-2-isopropyl-4-phenyl-1H-pyrrole-3-carboxylic Acid (3-diethylaminopropyl)amide A mixture of 2-aminoacetophenone hydrochloride (1 equiv.), ethyl isobutylacetate (1.2 equiv.) and sodium acetate (2.4 equiv.) in H2O was stirred at 100 C. for 18 hours and then cooled to room temperature. The aqueous layer was decanted off and the oil was dissolved in ethyl acetate. It was then washed with water and brine and then dried to give (93%) of 2-isopropyl-4-phenyl-1H-pyrrole-3-carboxylic acid ethyl ester as a red brown oil. 1H NMR (300 MHz, DMSO-d6) delta 11.21 (s, br, 1H, NH), 7.14-7.27 (m, 5H), 6.70 (d, J=2.7 Hz, 1H), 4.02 (q, J=7.1 Hz, 2H, OCH2CH3), 3.65 (m, 1H, CH(CH3)2), 1.22 (d, J=7.5 Hz, 6H, CH(CH3)2), 1.04 (t, J=7.1 Hz, 3H, OCH2CH3). MS-EI m/z 257 [M+].
  • 3
  • [ 25384-14-9 ]
  • [ 75-36-5 ]
  • [ 5234-26-4 ]
YieldReaction ConditionsOperation in experiment
In pyridine; Example 80 2-acetaminoacetophenone To a solution of 2-aminoacetophenone hydrochloride (2.0 g) in pyridine (20 ml) was added dropwise acetyl chloride (0.829 ml), and the mixture was refluxed for 20 min. The reaction mixture was poured into ice water, and the mixture was extracted with ethyl acetate. The organic layer was washed successively with 50% aqueous potassium hydrogensulfate solution, saturated aqueous sodium hydrogencarbonate solution and saturated brine, dried over sodium sulfate and purified by silica gel column chromatography to give the title compound (1.180 g).
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