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[ CAS No. 6089-09-4 ] {[proInfo.proName]}

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Chemical Structure| 6089-09-4
Chemical Structure| 6089-09-4
Structure of 6089-09-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6089-09-4 ]

CAS No. :6089-09-4 MDL No. :MFCD00004407
Formula : C5H6O2 Boiling Point : -
Linear Structure Formula :CHCCH2CH2COOH InChI Key :MLBYLEUJXUBIJJ-UHFFFAOYSA-N
M.W : 98.10 Pubchem ID :22464
Synonyms :
Propargylacetic acid

Calculated chemistry of [ 6089-09-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.08
TPSA : 37.3 ?2

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) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 0.3
Log Po/w (WLOGP) : 0.56
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 0.35
Consensus Log Po/w : 0.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.51
Solubility : 30.7 mg/ml ; 0.312 mol/l
Class : Very soluble
Log S (Ali) : -0.65
Solubility : 22.2 mg/ml ; 0.226 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.06
Solubility : 84.7 mg/ml ; 0.863 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 6089-09-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 6089-09-4 ]

* 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 [ 6089-09-4 ]

[ 6089-09-4 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 57772-50-6 ]
  • [ 6089-09-4 ]
  • [ 1224428-53-8 ]
  • 2
  • [ 6089-09-4 ]
  • [ 37585-16-3 ]
  • [ 1224428-49-2 ]
  • 3
  • [ 32566-01-1 ]
  • [ 6089-09-4 ]
  • [ 1453457-64-1 ]
  • 5
  • [ 6089-09-4 ]
  • [ 7499-66-3 ]
  • N-(6-bromonaphthalen-2-yl)pent-4-ynamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% General procedure: 4-Pentynoic acid (1.38 g, 14.01 mmol, 1 equiv.) was dissolved in DCM (2mL) then added to an ice-cold solution of EDC (4.026 g, 21 mmol, 1.5 equiv.) and HOBt (2.649 g, 19.59 mmol, 1.4 equiv.) in DCM (25mL). A solution of appropriate 2-naphthylamine (21 mmol, 1.5 equiv.) in DCM (20mL) was then added to the reaction mixture and stirred. Triethylamine (2.13 g, 21 mmol, 1.5 equiv.) was added drop-wise over 10 min. then the reaction temperature was allowed to increase gradually to room temperature. The reaction mixture was stirred for 17 h. The reaction mixture was then diluted with 20 ml DCM, washed with water, 5percent aq. HCl, saturated Aq. sodium bicarbonate solution, and brine solution. The organic layer was dried over anh. sodium sulfate, filtered and the solvent was evaporated under reduced pressure. The crude was purified by column chromatography to afford the corresponding N-(naphthalen-2-yl)pent-4-ynamides.
  • 6
  • [ 6089-09-4 ]
  • [ 39549-79-6 ]
  • 2-(3-butynyl)-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.
  • 7
  • [ 6089-09-4 ]
  • [ 39549-79-6 ]
  • 2,3-dihydro-1-methylene-6-methyl-pyrrolo[2,1-b]quinazolin-9(1H)-one [ No CAS ]
  • 8
  • [ 6089-09-4 ]
  • [ 5900-59-4 ]
  • 2-(3-butynyl)-6-chloro-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.
  • 9
  • [ 6089-09-4 ]
  • [ 5900-59-4 ]
  • 2,3-dihydro-1-methylene-6-chloro-pyrrolo[2,1-b]quinazolin-9(1H)-one [ No CAS ]
  • 10
  • [ 5957-80-2 ]
  • [ 6089-09-4 ]
  • C30H34O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 20℃; General procedure: Esterification of <strong>[5957-80-2]carnosol</strong>, carnosic acid and carnosic acid methyl ester was performed using DCC/DMAP and appropriate acid (4-pentynoic acid or 5-hexynoic acid) according to references [22,23]. Briefly, alkynyl acid (1 eq) was dissolved in dry CH2Cl2 at room temperature under constant stirring. Then, DCC (1 eq) was added, followed by a catalytic amount of DMAP and the corresponding terpene (0.5 eq) dissolved in dry CH2Cl2. The reaction was stopped by adding H2O, extracted with CH2Cl2, dried over Na2SO4, concentrated and purified (58%-76% yield).
  • 11
  • C21H23O4N [ No CAS ]
  • [ 6089-09-4 ]
  • [ 35737-10-1 ]
  • [ 35661-40-6 ]
  • [ 71989-18-9 ]
  • [ 129460-09-9 ]
  • [ 71989-38-3 ]
  • [ 103213-32-7 ]
  • [ 35661-38-2 ]
  • [ 132388-59-1 ]
  • [ 96402-49-2 ]
  • [ 77128-70-2 ]
  • [ 162558-25-0 ]
  • C115H163N29O38S [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: Peptide synthesis was based on Fmoc chemistry, using a Symphony peptide synthesiser manufactured by Peptide Instruments and a Syro II synthesiser by MultiSynTech. Standard Fmoc- amino acids were employed (Sigma, Merck), with the following side chain protecting groups: Arg(Pbf); Asn(Trt); Asp(OtBu); Cys(Trt); GIu(OtBu); Gln(Trt); His(Trt); Lys(Boc); Ser(tBu); Thr(tBu); Trp(Boc); and Tyr(tBu) (Sigma). The coupling reagent was HCTU (Pepceuticals), diisopropylethylamine (DIPEA, Sigma) was employed as a base, and deprotection was achieved with 20percent piperidine in DMF (AGTC). Syntheses were performed using 0.37 mmol/gr Fmoc-Rink amide AM resin (AGTC), Fmoc-amino acids were utilised at a four-fold excess, and base was at a four-fold excess with respect to the amino acids. Amino acids were dissolved at 0.2M in DMSO, HCTU at 0.4M in DMF, and DIPEA at 1.6M in N-methylpyrrolidone (Alfa Aesar). Conditions were such that coupling reactions contained between 20 to 50percent DMSO in DMF, which reduced aggregation and deletions during the solid phase synthesis and enhanced yields. Coupling times were generally 30 minutes, and deprotection times 2 x 5 minutes. Fmoc-N-methylglycine (Fmoc- Sar-OH, Merck) was coupled for 1 hr, and deprotection and coupling times for the following residue were 20 min and 1 hr, respectively. After synthesis, the resin was washed with dichloromethane, and dried. Cleavage of side-chain protecting groups and from the support was effected using 10 mL of 95:2.5:2.5:2.5 v/v/v/w TFA/H20/iPr3SiH/dithiothreitol for 3 hours. Following cleavage, the spent resin was removed by filtration, and the filtrate was added to 35 mL of diethylether that had been cooled at -80°C. Peptide pellet was centrifuged, the etheric supernatant discarded, and the peptide pellet washed with cold ether two more times. Peptides were then resolubilised in 5-10 mL acetonitrile-water and lyophilised. A small sample was removed for analysis of purity of the crude product by mass spectrometry (MALDI-TOF, Voyager DE from Applied Biosystems). Following lyophilisation, peptide powders were taken up in 10 mL 6 M guanidinium hydrochloride in H20, supplemented with 0.5 mL of 1 M dithiothreitol, and loaded onto a C8 Luna preparative HPLC column (Phenomenex). Solvents (H20, acetonitrile) were acidified with 0.1 percent heptafluorobutyric acid. The gradient ranged from 30-70 percent acetonitrile in 15 minutes, at a flowrate of 15-20 mL /min, using a Gilson preparative HPLC system. Fractions containing pure linear peptide material (as identified by MALDI) were used for preparation of the bicycle derivatives by coupling to a scaffold molecule as described further below.A bicycle peptide designated 17-69-07-N434 was made corresponding to the bicycle peptide of Example lwith an N-terminal SarlO spacer similar to that of Reference Example 1, and conjugating group PYA (4-pentynoic acid, for "click" derivatisation with toxin). The structure of this derivative is shown schematically in Fig. 5. The linear peptide used to form this bicycle was as follows:(PYA)-(B-Ala)-SarlO-A(Dap)(D-Ala)NE(lNal)(D-Ala)CEDFYD(tBuGly)(Dap)The linear peptide and the bicycle peptide had the following LCMS Characteristics:
  • 12
  • [ 474645-27-7 ]
  • [ 6089-09-4 ]
  • 4-pentynoyl-MMAE [ No CAS ]
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