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[ CAS No. 53293-00-8 ] {[proInfo.proName]}

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Chemical Structure| 53293-00-8
Chemical Structure| 53293-00-8
Structure of 53293-00-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 53293-00-8 ]

CAS No. :53293-00-8 MDL No. :MFCD00066346
Formula : C6H8O2 Boiling Point : No data available
Linear Structure Formula :HCCCH2CH2CH2COOH InChI Key :VPFMEXRVUOPYRG-UHFFFAOYSA-N
M.W : 112.13 Pubchem ID :143036
Synonyms :

Calculated chemistry of [ 53293-00-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.89
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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 0.66
Log Po/w (WLOGP) : 0.95
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.75
Solubility : 19.8 mg/ml ; 0.177 mol/l
Class : Very soluble
Log S (Ali) : -1.02
Solubility : 10.7 mg/ml ; 0.0956 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.49
Solubility : 36.2 mg/ml ; 0.323 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 53293-00-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P301+P330+P331-P280-P305+P351+P338-P310-P302+P352-P301+P312-P304+P340 UN#:3265
Hazard Statements:H302-H312-H332-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 53293-00-8 ]

* 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.

  • Downstream synthetic route of [ 53293-00-8 ]

[ 53293-00-8 ] Synthesis Path-Downstream   1~4

  • 2
  • [ 53293-00-8 ]
  • [ 3690-10-6 ]
  • [ 1315330-25-6 ]
  • 3
  • [ 53293-00-8 ]
  • [ 1373502-21-6 ]
  • [ 1373502-23-8 ]
  • [ 32202-61-2 ]
  • C52H56N4O8 [ No CAS ]
  • 4
  • [ 53293-00-8 ]
  • [ 39549-79-6 ]
  • 2-(4-pentynyl)-7-methyl-4(3H)-quinazolinone [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: To a solution of 5-hexynoic acid (3.0 mmol) in dryCH2Cl2 (5 mL) was added EDCI (3.1 mmol) and HOBt(3.1 mmol). The resulting mixture was stirred at rt for 2 h. Then substituted or unsubstituted 2-aminobenzamide (3.0 mmol) wasadded, and the reaction mixture was stirred at rt for 12 h whilebeing monitored by TLC. After the addition of H2O (10 mL) themixture was extracted with ethyl acetate (3 × 20 mL). Theorganic layers were combined and concentrated under vacuumto give the amide intermediate.
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