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[ CAS No. 874-23-7 ] {[proInfo.proName]}

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Chemical Structure| 874-23-7
Chemical Structure| 874-23-7
Structure of 874-23-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 874-23-7 ]

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Product Details of [ 874-23-7 ]

CAS No. :874-23-7 MDL No. :MFCD00001633
Formula : C8H12O2 Boiling Point : -
Linear Structure Formula :(CH2)4COCHCOCH3 InChI Key :OEKATORRSPXJHE-UHFFFAOYSA-N
M.W : 140.18 Pubchem ID :13400
Synonyms :

Calculated chemistry of [ 874-23-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.86
TPSA : 34.14 ?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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.32
Log Po/w (XLOGP3) : 0.89
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 1.95
Consensus Log Po/w : 1.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.2
Solubility : 8.77 mg/ml ; 0.0625 mol/l
Class : Very soluble
Log S (Ali) : -1.19
Solubility : 9.02 mg/ml ; 0.0643 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.51
Solubility : 4.29 mg/ml ; 0.0306 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 874-23-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 874-23-7 ]

* 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 [ 874-23-7 ]

[ 874-23-7 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 874-23-7 ]
  • [ 14112-98-2 ]
YieldReaction ConditionsOperation in experiment
85% With iron(III) trifluoromethanesulfonate; In water; at 80℃; for 12h; 7-Oxooctanoic acid (1d) To a solution of 2-acetylcyclohexanone (1.0 g, 10 mmol) in H2O (10 mL), Fe(OTf)3 (0.25 g, 0.5 mmol) was added. The reaction mixture was vigorously stirred at 80 C for 12 h and the progress of reaction was monitored by TLC. The resulting mixture was warmed to room temperature and extracted with EtOAc (100 mL). The collected organic layer was washed with H2O (100 mL) and brine solution (100 mL).The combined organic layers were dried over MgSO4, filtered, and concentrated under reduced pressure. Purification was performed with flash chromatography on silica gel (petroleum ether: diethyl ether 6:4, Rf = 0.3) to afford keto carboxylic acid 1d as a colorless oil. Yield: 0.85 g, 85%; IR (cm-1): 3296 (O-H); 2948 (C-H); 2871 (C-H); 1702 (C=O). 1H NMR (ppm): 1.40-1.32 (m, 2H, CH2); 1.70-1.57 (m, 4H, CH2); 2.16 (s, 3H, CH3); 2.37 (t, 2H, J = 7.5 Hz, CH2); 2.46 (t, 2H, J = 7.4 Hz, CH2). 13C NMR (ppm): 23.4 (CH2); 24.5 (CH2); 28.5 (CH3); 30.0 (CH2); 33.8 (CH2); 43.5 (CH2); 177.4 (C=O); 209.0 (C=O). HRMS (ESI-) m/z calcd for C8H14O3H+ 157.0870, found 157.0874.
  • 2
  • [ 72179-84-1 ]
  • [ 874-23-7 ]
  • 1,4-dimethyl-5,6,7,8-tetrahydro-1H-2,1,3-benzothiadiazine 2,2-dioxide [ No CAS ]
  • 3,4-dimethyl-5,6,7,8-tetrahydro-3H-2,1,3-benzothiadiazine 2,2-dioxide [ No CAS ]
  • 3
  • [ 874-23-7 ]
  • [ 104-21-2 ]
  • 2-acetyl-2-[(4-methoxyphenyl)methyl]cyclohexanone [ No CAS ]
  • 4
  • [ 129946-63-0 ]
  • [ 874-23-7 ]
  • [ 129946-36-7 ]
YieldReaction ConditionsOperation in experiment
In ice-water; acetic acid; STR59 5.2 ml (0.04 mol) of 2-acetylcyclohexanone (cf., for example, J. org. Chem. 34, 1425-1429 [1969]) are added to 6.76 g (0.04 mol) of <strong>[129946-63-0]4-cyano-2,5-difluorophenylhydrazine</strong> in 40 ml of glacial acetic acid, the reaction mixture is stirred at room temperature for 2 hours and then stirred into 250 ml of ice-water, the mixture is extracted with dichloromethane, dried over sodium sulphate and evaporated in vacuo, and the residue is recrystallized from dichloromethane/n-hexane. 3.21 g (23.5% of theory) of 4-(5-methyl-3,4-tetramethylene -1-pyrazolyl)-2,5-difluorobenzonitrile of melting point 120 C. are obtained.
In ice-water; acetic acid; Example 2 (Process a) 5.2 ml (0.04 mol) of 2-acetylcyclohexanone (cf., for example, J. org. Chem. 34, 1425-1429 [1969]) are added to 6.76 g (0.04 mol) of <strong>[129946-63-0]4-cyano-2,5-difluorophenylhydrazine</strong> in 40 ml of glacial acetic acid, the reaction mixture is stirred at room temperature for 2 hours and then stirred into 250 ml of ice-water, the mixture is extracted with dichloromethane, dried over sodium sulphate and evaporated in vacuo, and the residue is recrystallized from dichloromethane/n-hexane. 3.21 g (23.5% of theory) of 4-(5-methyl-3,4-tetramethylene-1-pyrazolyl)-2,5-difluorobenzonitrile of melting point 120 C. are obtained.
  • 5
  • [ 874-23-7 ]
  • [ 123-54-6 ]
  • [ 14112-98-2 ]
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