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[ CAS No. 13012-38-9 ] {[proInfo.proName]}

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Chemical Structure| 13012-38-9
Chemical Structure| 13012-38-9
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Product Details of [ 13012-38-9 ]

CAS No. :13012-38-9 MDL No. :MFCD19228224
Formula : C6H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :RDSNBKRWKBMPOP-SCSAIBSYSA-N
M.W : 128.13 Pubchem ID :854144
Synonyms :

Calculated chemistry of [ 13012-38-9 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.81
TPSA : 54.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.72
Log Po/w (XLOGP3) : -0.43
Log Po/w (WLOGP) : 0.44
Log Po/w (MLOGP) : -0.11
Log Po/w (SILICOS-IT) : 0.74
Consensus Log Po/w : 0.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.3
Solubility : 64.6 mg/ml ; 0.504 mol/l
Class : Very soluble
Log S (Ali) : -0.25
Solubility : 72.6 mg/ml ; 0.567 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.26
Solubility : 70.2 mg/ml ; 0.548 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 13012-38-9 ]

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

Application In Synthesis of [ 13012-38-9 ]

* 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.

  • Upstream synthesis route of [ 13012-38-9 ]
  • Downstream synthetic route of [ 13012-38-9 ]

[ 13012-38-9 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 98-78-2 ]
  • [ 13012-38-9 ]
YieldReaction ConditionsOperation in experiment
15%
Stage #1: With brucine In waterReflux
Stage #2: With ammonium hydroxide In water at 80℃; for 0.333333 h;
Example 1-Preparation of (R)-3-oxocyclopentanecarboxylic acid (Compound 2)
Compound 1 (57 g, 445.3 mmoles) and brucine (193.2 g, 489.8 mmoles) were combined with water (1.036 L) and heated to reflux until a clear solution was observed.
The mixture was allowed to cool to room temperature.
The resulting crystals were collected by filtration, washed with water and dried.
The resulting crystals were recrystallized from water (500 mL) three times giving (R)-3-oxocyclopentanecarboxylic acid brucine salt in 99.71percent ee as determined by chiral HPLC.
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2011, vol. 30, # 11, p. 897 - 907
[2] Patent: US2017/362235, 2017, A1, . Location in patent: Paragraph 0213; 0214
[3] Bulletin of the Chemical Society of Japan, 1959, vol. 32, p. 223,224
[4] Bulletin of the Chemical Society of Japan, 1958, vol. 31, p. 333,334
[5] Chemical and Pharmaceutical Bulletin, 1963, vol. 11, p. 829 - 834
  • 2
  • [ 900504-07-6 ]
  • [ 13012-38-9 ]
Reference: [1] Chemistry - An Asian Journal, 2011, vol. 6, # 3, p. 932 - 937
  • 3
  • [ 930-30-3 ]
  • [ 13012-38-9 ]
Reference: [1] Journal of the American Chemical Society, 1996, vol. 118, # 29, p. 7002 - 7003
  • 4
  • [ 175610-84-1 ]
  • [ 13012-38-9 ]
Reference: [1] Tetrahedron Asymmetry, 1996, vol. 7, # 2, p. 473 - 490
  • 5
  • [ 77852-95-0 ]
  • [ 13012-38-9 ]
Reference: [1] Journal of the American Chemical Society, 1996, vol. 118, # 29, p. 7002 - 7003
  • 6
  • [ 41171-91-9 ]
  • [ 13012-38-9 ]
  • [ 71830-06-3 ]
Reference: [1] Advanced Synthesis and Catalysis, 2013, vol. 355, # 9, p. 1763 - 1779
  • 7
  • [ 175611-05-9 ]
  • [ 13012-38-9 ]
Reference: [1] Tetrahedron Asymmetry, 1996, vol. 7, # 2, p. 473 - 490
  • 8
  • [ 930-30-3 ]
  • [ 91658-36-5 ]
  • [ 13012-38-9 ]
Reference: [1] Journal of Organic Chemistry, 1997, vol. 62, # 15, p. 5144 - 5155
  • 9
  • [ 98-78-2 ]
  • [ 13012-38-9 ]
  • [ 71830-06-3 ]
Reference: [1] Archiv der Pharmazie, 1996, vol. 329, # 6, p. 291 - 300
  • 10
  • [ 41171-91-9 ]
  • [ 13012-38-9 ]
  • [ 71830-06-3 ]
Reference: [1] Advanced Synthesis and Catalysis, 2013, vol. 355, # 9, p. 1763 - 1779
  • 11
  • [ 98-78-2 ]
  • [ 13012-38-9 ]
  • [ 71830-06-3 ]
Reference: [1] Archiv der Pharmazie, 1996, vol. 329, # 6, p. 291 - 300
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