Home Cart 0 Sign in  
X

[ CAS No. 32249-35-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 32249-35-7
Chemical Structure| 32249-35-7
Chemical Structure| 32249-35-7
Structure of 32249-35-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 32249-35-7 ]

Related Doc. of [ 32249-35-7 ]

Alternatived Products of [ 32249-35-7 ]

Product Details of [ 32249-35-7 ]

CAS No. :32249-35-7 MDL No. :MFCD00274090
Formula : C7H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :RIJWDPRXCXJDPK-UHFFFAOYSA-N
M.W : 142.15 Pubchem ID :10130016
Synonyms :

Calculated chemistry of [ 32249-35-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.13
TPSA : 43.37 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) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 0.43
Log Po/w (WLOGP) : 0.47
Log Po/w (MLOGP) : 0.25
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 0.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.73
Solubility : 26.6 mg/ml ; 0.187 mol/l
Class : Very soluble
Log S (Ali) : -0.91
Solubility : 17.6 mg/ml ; 0.124 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.88
Solubility : 18.6 mg/ml ; 0.131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 32249-35-7 ]

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

Application In Synthesis of [ 32249-35-7 ]

* 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.

  • Upstream synthesis route of [ 32249-35-7 ]
  • Downstream synthetic route of [ 32249-35-7 ]

[ 32249-35-7 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 67-56-1 ]
  • [ 2033-24-1 ]
  • [ 4023-34-1 ]
  • [ 32249-35-7 ]
YieldReaction ConditionsOperation in experiment
80%
Stage #1: With pyridine In chloroform at 10 - 20℃; for 2 h;
Stage #2: for 3 h; Heating / reflux
Reference Example 1
Production of methyl 3-cyclopropyl-3-oxopropionate
Merdramic acid (50 g; 347 mmols) was dissolved in chloroform (550 ml), and pyridine (56 g; 700 mmols) was added thereto.
Subsequently, a solution of cyclopropanecarboxylic acid chloride (40 g; 383 mmols) in chloroform (50 ml) was added dropwise thereto at a temperature of 10°C or lower while cooling in an ice-bath.
After completion of the dropwise addition, the mixture was stirred for further 1 hour under cooling in the ice-bath, then at room temperature for 1 hour.
Subsequently, after cooling again using the ice-bath, 1N-HCL aqueous solution (500 ml) was added thereto.
The reaction product was extracted with chloroform, washed with water, and dried over anhydrous sodium sulfate, followed by concentrating under reduced pressure.
Then, methanol (500 ml) was added thereto to dissolve the residue, and the solution was heated for 3 hours under reflux.
After cooling to room temperature, the solvent was distilled off under reduced pressure, and the residue was distilled to obtain 40 g of methyl 3-cyclopropyl-3-oxopropionate.
Yield: 80percent
Physical properties: bp. 80°C (10mmHg)
Reference: [1] Patent: EP1852428, 2007, A1, . Location in patent: Page/Page column 31
[2] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 24, p. 6836 - 6840
  • 2
  • [ 2033-24-1 ]
  • [ 4023-34-1 ]
  • [ 32249-35-7 ]
YieldReaction ConditionsOperation in experiment
71.1% With pyridine In dichloromethane at 0 - 20℃; a.2 2-te/t-Butvl-4-f4-(3-chloro-propvl)-piperazin-1-vll-6-cvclopropvl-pyrimidine; a.2.1: Methyl-2-cvclopropanovl-acetate; 48.6 g of meldrum's acid (337.4 mmol) were dissolved in 200 ml of dichloromethane at room temperature and the solution was cooled to 0°C. 40 g of pyridine (506.1 mmol) were added to said solution. 35.3 g of cyclopropyl carbonic acid chloride (337.4 mmol) were then added at 0°C within 1 h. The reaction mixture was stirred overnight at room temperature, washed with 1 N HCI and extracted with dichloromethane. The organic layer was washed with water, dried over magnesium sulfate, filtered and then concentrated to dryness. The oily residue was dissolved in 300 ml of methanol and stirred under reflux for 2h. The reaction mixture was concentrated to dryness and the oily residue was purified by destination at 90 °C bath temperature to yield 42.7 g (71,1 percent) of the title compound.MS (ESI) m/z: 143.1 [M+H]+1H-NMR (CDCI3): 5 [ppm] 3.75 (s, 3H), 3.6 (s, 2H), 2.0 (m, 1H), 1.15 (m, 2H),0.95 (m, 2H)
Reference: [1] Patent: WO2006/15842, 2006, A1, . Location in patent: Page/Page column 36
  • 3
  • [ 765-43-5 ]
  • [ 616-38-6 ]
  • [ 32249-35-7 ]
Reference: [1] Chemical Communications, 2013, vol. 49, # 15, p. 1521 - 1523
[2] Patent: US2012/16129, 2012, A1, . Location in patent: Page/Page column 12
  • 4
  • [ 1759-53-1 ]
  • [ 32249-35-7 ]
Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 2, p. 726 - 729
  • 5
  • [ 38330-80-2 ]
  • [ 1759-53-1 ]
  • [ 32249-35-7 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2011, vol. 2, # 2, p. 171 - 176
  • 6
  • [ 204803-26-9 ]
  • [ 32249-35-7 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 1, p. 27 - 34
  • 7
  • [ 59533-64-1 ]
  • [ 124-41-4 ]
  • [ 32249-35-7 ]
Reference: [1] Sov. Prog. Chem. (Engl. Transl.), 1976, vol. 42, # 4, p. 70 - 73[2] Ukrainskii Khimicheskii Zhurnal (Russian Edition), 1976, vol. 42, # 4, p. 407 - 410
  • 8
  • [ 32249-35-7 ]
  • [ 148901-68-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2001, vol. 9, # 10, p. 2727 - 2743
  • 9
  • [ 32249-35-7 ]
  • [ 148901-69-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2001, vol. 9, # 10, p. 2727 - 2743
  • 10
  • [ 32249-35-7 ]
  • [ 586966-54-3 ]
Reference: [1] Patent: US2012/16129, 2012, A1,
[2] Patent: US2012/16129, 2012, A1,
  • 11
  • [ 32249-35-7 ]
  • [ 862695-75-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 21, p. 6756 - 6761
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 32249-35-7 ]

Aliphatic Cyclic Hydrocarbons

Chemical Structure| 24922-02-9

[ 24922-02-9 ]

Ethyl 3-cyclopropyl-3-oxopropanoate

Similarity: 0.94

Chemical Structure| 52784-32-4

[ 52784-32-4 ]

Methyl 2-Oxo-1-cycloheptanecarboxylate

Similarity: 0.93

Chemical Structure| 6289-46-9

[ 6289-46-9 ]

Dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate

Similarity: 0.90

Chemical Structure| 41302-34-5

[ 41302-34-5 ]

Methyl 2-oxocyclohexanecarboxylate

Similarity: 0.90

Chemical Structure| 10472-24-9

[ 10472-24-9 ]

Methyl 2-cyclopentanonecarboxylate

Similarity: 0.90

Esters

Chemical Structure| 42558-54-3

[ 42558-54-3 ]

Methyl 4-methyl-3-oxopentanoate

Similarity: 0.97

Chemical Structure| 24922-02-9

[ 24922-02-9 ]

Ethyl 3-cyclopropyl-3-oxopropanoate

Similarity: 0.94

Chemical Structure| 55107-14-7

[ 55107-14-7 ]

Methyl 4,4-dimethyl-3-oxopentanoate

Similarity: 0.93

Chemical Structure| 52784-32-4

[ 52784-32-4 ]

Methyl 2-Oxo-1-cycloheptanecarboxylate

Similarity: 0.93

Chemical Structure| 10420-33-4

[ 10420-33-4 ]

Dimethyl acetylsuccinate

Similarity: 0.93

Ketones

Chemical Structure| 42558-54-3

[ 42558-54-3 ]

Methyl 4-methyl-3-oxopentanoate

Similarity: 0.97

Chemical Structure| 24922-02-9

[ 24922-02-9 ]

Ethyl 3-cyclopropyl-3-oxopropanoate

Similarity: 0.94

Chemical Structure| 55107-14-7

[ 55107-14-7 ]

Methyl 4,4-dimethyl-3-oxopentanoate

Similarity: 0.93

Chemical Structure| 52784-32-4

[ 52784-32-4 ]

Methyl 2-Oxo-1-cycloheptanecarboxylate

Similarity: 0.93

Chemical Structure| 10420-33-4

[ 10420-33-4 ]

Dimethyl acetylsuccinate

Similarity: 0.93