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[ CAS No. 2012-74-0 ] {[proInfo.proName]}

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Chemical Structure| 2012-74-0
Chemical Structure| 2012-74-0
Structure of 2012-74-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2012-74-0 ]

CAS No. :2012-74-0 MDL No. :MFCD00037763
Formula : C11H13ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VTJMSIIXXKNIDJ-UHFFFAOYSA-N
M.W : 212.67 Pubchem ID :16197
Synonyms :

Calculated chemistry of [ 2012-74-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.42
TPSA : 37.3 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) : -5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 3.38
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 3.13
Log Po/w (SILICOS-IT) : 2.91
Consensus Log Po/w : 2.93

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.0833 mg/ml ; 0.000392 mol/l
Class : Soluble
Log S (Ali) : -3.84
Solubility : 0.0306 mg/ml ; 0.000144 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.116 mg/ml ; 0.000543 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 2012-74-0 ]

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 [ 2012-74-0 ]

* 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 [ 2012-74-0 ]
  • Downstream synthetic route of [ 2012-74-0 ]

[ 2012-74-0 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 1878-66-6 ]
  • [ 75-29-6 ]
  • [ 2012-74-0 ]
YieldReaction ConditionsOperation in experiment
91% With potassium hydroxide In 5,5-dimethyl-1,3-cyclohexadiene; water EXAMPLE 22
In the xylene dispersion of fine potassium hydroxide having particle diameter of less than 100μ obtained by the process of Example 1, 26 g. (0.33 mole) of isopropyl chloride was charged, and then a solution of 37.5 g. (0.22 mole) of 4-chlorophenylacetic acid in 50 ml. of xylene was added dropwise during about 10 minutes and then, the reaction was continued at 70°-80° C. for 50 minutes.
After the reaction, the reaction mixture was poured into 300 ml. of water and the organic layer was separated and concentrated to distil off xylene and the product was distilled under a reduced pressure to obtain 43 g. (yield of 91percent) of α-isopropyl-4-chlorophenylacetic acid (m.p. 88°-89° C.).
Reference: [1] Patent: US4307034, 1981, A,
  • 2
  • [ 74408-48-3 ]
  • [ 2012-74-0 ]
Reference: [1] Advanced Synthesis and Catalysis, 2000, vol. 342, # 5, p. 498 - 501
[2] Anales de Quimica, 1996, vol. 92, # 2, p. 101 - 107
[3] Patent: US5072037, 1991, A,
  • 3
  • [ 51631-50-6 ]
  • [ 2012-74-0 ]
Reference: [1] Patent: US4228172, 1980, A,
  • 4
  • [ 2012-81-9 ]
  • [ 2012-74-0 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1986, vol. 35, # 6, p. 1239 - 1242[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1986, # 6, p. 1365 - 1368
[3] Indian Journal of Chemistry - Section B Organic Chemistry Including Medicinal Chemistry, 1990, vol. 29, # 11, p. 1034 - 1040
[4] Tetrahedron: Asymmetry, 1993, vol. 4, # 9, p. 1957 - 1960
  • 5
  • [ 51631-50-6 ]
  • [ 2012-74-0 ]
Reference: [1] Patent: US4228172, 1980, A,
  • 6
  • [ 140-53-4 ]
  • [ 2012-74-0 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1986, vol. 35, # 6, p. 1239 - 1242[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1986, # 6, p. 1365 - 1368
[3] Indian Journal of Chemistry - Section B Organic Chemistry Including Medicinal Chemistry, 1990, vol. 29, # 11, p. 1034 - 1040
  • 7
  • [ 622-95-7 ]
  • [ 2012-74-0 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1986, vol. 35, # 6, p. 1239 - 1242[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1986, # 6, p. 1365 - 1368
  • 8
  • [ 5096-11-7 ]
  • [ 51631-99-3 ]
  • [ 2012-74-0 ]
  • [ 88549-73-9 ]
  • [ 88549-73-9 ]
Reference: [1] Angewandte Chemie, 1984, vol. 96, # 2, p. 166 - 167
[2] Angewandte Chemie, 1984, vol. 96, # 2, p. 166 - 167
  • 9
  • [ 27854-88-2 ]
  • [ 51631-99-3 ]
  • [ 2012-74-0 ]
  • [ 88549-71-7 ]
  • [ 88549-71-7 ]
Reference: [1] Angewandte Chemie, 1984, vol. 96, # 2, p. 166 - 167
[2] Angewandte Chemie, 1984, vol. 96, # 2, p. 166 - 167
  • 10
  • [ 51630-58-1 ]
  • [ 2012-74-0 ]
  • [ 39515-47-4 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2005, vol. 53, # 19, p. 7415 - 7420
  • 11
  • [ 66230-04-4 ]
  • [ 1745-18-2 ]
  • [ 622-98-0 ]
  • [ 1875-88-3 ]
  • [ 2012-74-0 ]
  • [ 23853-78-3 ]
  • [ 3739-38-6 ]
  • [ 938-95-4 ]
  • [ 39515-51-0 ]
  • [ 873-76-7 ]
Reference: [1] Journal of the Brazilian Chemical Society, 2015, vol. 26, # 9, p. 1831 - 1837
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