Home Cart 0 Sign in  
X

[ CAS No. 21573-10-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 21573-10-4
Chemical Structure| 21573-10-4
Chemical Structure| 21573-10-4
Structure of 21573-10-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 21573-10-4 ]

Related Doc. of [ 21573-10-4 ]

Alternatived Products of [ 21573-10-4 ]

Product Details of [ 21573-10-4 ]

CAS No. :21573-10-4 MDL No. :MFCD00511094
Formula : C7H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KLCGMDWRXACELA-UHFFFAOYSA-N
M.W : 126.15 Pubchem ID :11018869
Synonyms :

Calculated chemistry of [ 21573-10-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.05
TPSA : 34.14 Ų

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) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 0.26
Log Po/w (WLOGP) : 0.88
Log Po/w (MLOGP) : 0.31
Log Po/w (SILICOS-IT) : 1.56
Consensus Log Po/w : 0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.59
Solubility : 32.6 mg/ml ; 0.258 mol/l
Class : Very soluble
Log S (Ali) : -0.54
Solubility : 36.6 mg/ml ; 0.29 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.13
Solubility : 9.42 mg/ml ; 0.0746 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 21573-10-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 21573-10-4 ]

* 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.

  • Upstream synthesis route of [ 21573-10-4 ]
  • Downstream synthetic route of [ 21573-10-4 ]

[ 21573-10-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 765-43-5 ]
  • [ 141-78-6 ]
  • [ 21573-10-4 ]
YieldReaction ConditionsOperation in experiment
47%
Stage #1: With ethanol; sodium hydride In tetrahydrofuran at 20℃; Inert atmosphere; Cooling with ice
Stage #2: at 40℃; for 4 h;
PREPARATION 176 1 -Cyclopropylbutane-1 ,3-dione Sodium hydride (60percent dispersion in oil, 0.95 g, 23.8 mmol) was washed several times with pentane and then suspended in 18 ml tetrahydrofuran under nitrogen. Ethyl acetate (2.3 ml, 23.5 mmol) and 2 drops of ethanol were added. A solution of cyclopropyl methyl ketone (1 .0 g, 1 1 .9 mmol) dissolved in 5 ml tetrahydrofuran was added drop-wise with stirring, maintaining the reaction temperature below 20 °C with an ice-bath. 18-Crown-6 (63 mg, 0.25 mmol) was added and the mixture was stirred at 40 °C for 4 h. The mixture was evaporated under reduced pressure and the residue was partitioned between ether and water. The aqueous phase was washed with ether. The aqueous was then acidified to pH 2 with 2N hydrochloric acid. The aqueous was extracted three times with ether and the combined organics were washed with brine, dried over sodium sulphate, filtered and evaporated under reduced pressure to give 0.7 g (5.5 mmol, 47percent) of the title compound. Purity 100percent. 1 H NMR (400 MHz, CHLOROFORM-c/) mixture of keto and enol tautomers Keto form δ ppm 0.83 - 0.99 (m, 2 H), 1 .07 - 1 .17 (m, 2 H), 1 .55 - 1 .71 (m, 1 H), 2.25 (s, 3 H), 3.69 (s, 2 H). Enol form δ ppm 0.83 - 0.99 (m, 2 H), 1 .07 - 1 .17 (m, 2 H), 1 .55 - 1 .71 (m, 1 H), 2.02 (s, 3 H), 5.61 (s, 1 H). UPLC/MS (3 min) retention time 0.69, 1 .33 min. LRMS: m/z 127 (M+1 ).
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2009, vol. 52, # 10, p. 435 - 442
[2] Patent: CN108840791, 2018, A, . Location in patent: Paragraph 0030-0031; 0033-0038; 0040-0044; 0046-0050; 0052
[3] Patent: WO2013/10880, 2013, A1, . Location in patent: Page/Page column 166-167
[4] Journal of Organic Chemistry, 1952, vol. 17, p. 685,688
[5] Patent: EP2548863, 2013, A1, . Location in patent: Paragraph 0179
[6] Patent: WO2013/10881, 2013, A1, . Location in patent: Page/Page column 64-65
[7] Patent: WO2013/39988, 2013, A1, . Location in patent: Page/Page column 56
[8] Patent: WO2013/173441, 2013, A2, . Location in patent: Page/Page column 49
[9] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 6, p. 1581 - 1588
[10] Patent: US2014/256739, 2014, A1, . Location in patent: Paragraph 0745
  • 2
  • [ 1759-53-1 ]
  • [ 21573-10-4 ]
Reference: [1] Patent: US2008/96950, 2008, A1, . Location in patent: Page/Page column 17-18
[2] Patent: WO2004/24147, 2004, A1, . Location in patent: Page/Page column 20
  • 3
  • [ 530-62-1 ]
  • [ 1759-53-1 ]
  • [ 21573-10-4 ]
Reference: [1] Patent: US2007/105909, 2007, A1, . Location in patent: Page/Page column 18
  • 4
  • [ 1759-53-1 ]
  • [ 21573-10-4 ]
Reference: [1] Patent: US2003/100554, 2003, A1,
[2] Patent: US4515626, 1985, A,
  • 5
  • [ 765-43-5 ]
  • [ 108-24-7 ]
  • [ 21573-10-4 ]
Reference: [1] Journal of Organic Chemistry, 1952, vol. 17, p. 685,688
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 21573-10-4 ]

Aliphatic Cyclic Hydrocarbons

Chemical Structure| 562-46-9

[ 562-46-9 ]

4,4-Dimethylcyclohexane-1,3-dione

Similarity: 0.84

Chemical Structure| 39751-07-0

[ 39751-07-0 ]

Adamantane-2,6-dione

Similarity: 0.83

Chemical Structure| 6004-60-0

[ 6004-60-0 ]

1-Cyclopentylethanone

Similarity: 0.83

Chemical Structure| 934-42-9

[ 934-42-9 ]

2-Butylcyclopentanone

Similarity: 0.83

Chemical Structure| 4971-18-0

[ 4971-18-0 ]

2-Ethylcyclopentanone

Similarity: 0.83