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[ CAS No. 13831-03-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13831-03-3
Chemical Structure| 13831-03-3
Chemical Structure| 13831-03-3
Structure of 13831-03-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13831-03-3 ]

CAS No. :13831-03-3 MDL No. :MFCD00060100
Formula : C7H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XGTPDIIFEPTULX-UHFFFAOYSA-N
M.W : 126.15 Pubchem ID :543038
Synonyms :

Calculated chemistry of [ 13831-03-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.25
TPSA : 26.3 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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 1.52
Log Po/w (SILICOS-IT) : 1.0
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.49
Solubility : 4.12 mg/ml ; 0.0327 mol/l
Class : Very soluble
Log S (Ali) : -1.74
Solubility : 2.28 mg/ml ; 0.0181 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.82
Solubility : 19.1 mg/ml ; 0.151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 13831-03-3 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:3272
Hazard Statements:H226-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 13831-03-3 ]

* 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 [ 13831-03-3 ]
  • Downstream synthetic route of [ 13831-03-3 ]

[ 13831-03-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 115-11-7 ]
  • [ 471-25-0 ]
  • [ 13831-03-3 ]
Reference: [1] Organic and Biomolecular Chemistry, 2004, vol. 2, # 19, p. 2763 - 2776
[2] Journal of Organic Chemistry, 1959, vol. 24, p. 1278
[3] Helvetica Chimica Acta, 1966, vol. 49, p. 1937 - 1950
[4] Organic Syntheses, 1997, vol. 74, p. 212 - 212
  • 2
  • [ 471-25-0 ]
  • [ 75-65-0 ]
  • [ 13831-03-3 ]
YieldReaction ConditionsOperation in experiment
80 g With dmap; dicyclohexyl-carbodiimide In tetrahydrofuran for 24 h; Approximately 60g of compound 17 (propiolic acid), N of about 100 g, N'-dicyclohexylcarbodiimide (N, N'-dicyclohexylcarbodiimide), about 10g of 4- (dimethylamino) pyridine (4- (dimethylamino ) pyridine)), and about 20g of tert- butanol (tert-butanol), it was dissolved in tetrahydrofuran and stirred for about 24 hours.After extraction with dichloromethane and water, the extracted organic layer was chemically dried and purified by column chromatography to give compound 18 of about 80 g.
Reference: [1] Patent: JP2016/533394, 2016, A, . Location in patent: Paragraph 0103
[2] Organic Letters, 2018, vol. 20, # 13, p. 4023 - 4027
  • 3
  • [ 540-88-5 ]
  • [ 471-25-0 ]
  • [ 13831-03-3 ]
Reference: [1] Chemical Communications, 2015, vol. 51, # 65, p. 13004 - 13007
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