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[ CAS No. 68-95-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 68-95-1
Chemical Structure| 68-95-1
Structure of 68-95-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 68-95-1 ]

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Product Details of [ 68-95-1 ]

CAS No. :68-95-1 MDL No. :MFCD00020837
Formula : C7H11NO3 Boiling Point : No data available
Linear Structure Formula :CH3C(O)NCH(C3H6)CO2H InChI Key :GNMSLDIYJOSUSW-LURJTMIESA-N
M.W : 157.17 Pubchem ID :66141
Synonyms :
Chemical Name :Ac-Pro-OH

Calculated chemistry of [ 68-95-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.43
TPSA : 57.61 ?2

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) : -7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : -0.69
Log Po/w (WLOGP) : -0.3
Log Po/w (MLOGP) : -0.2
Log Po/w (SILICOS-IT) : -0.09
Consensus Log Po/w : -0.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.25
Solubility : 88.8 mg/ml ; 0.565 mol/l
Class : Very soluble
Log S (Ali) : -0.04
Solubility : 142.0 mg/ml ; 0.902 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.21
Solubility : 254.0 mg/ml ; 1.62 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 68-95-1 ]

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

Application In Synthesis of [ 68-95-1 ]

* 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 [ 68-95-1 ]

[ 68-95-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 68-95-1 ]
  • [ 16395-58-7 ]
YieldReaction ConditionsOperation in experiment
79% To a solution of compound 1 (3.18 mmol, 500 mg) in dichloromethane was slowly added a solution of dicyclohexylcarbodiimide (6.37 mmol, 656 mg) in dichloromethane at 10-15 C (duration 5.0 min) and the mixture was stirred at room temperature for 1 h. To this, ammonium bicarbonate (3.18 mmol, 305 mg) was added and the mixture was stirred for 1 h. The reaction was monitored by TLC. After completion of the reaction, the mixture was filtered and the residue was washed with dichloromethane. The filtrates were collected, combined, and concentrated under vacuum. The resulting gummy mass was suspended in tetrahydrofuran under stirring and diisopropyl ether was slowly added dropwise over 15 min. The mixture was then cooled to 0 C and allowed to stand at this temperature for 1 h. The resulting crystalline white solid was filtered, washed with diisopropyl ether, and dried under vacuum to afford the crude product 2. This was then purified by column chromatography to obtain (S)-1-acetylpyrrolidine-2-carboxamide 2. White solid (392 mg, 79%), mp 115 to 117 C, 1H NMR (300 MHz, CDCl3): δ 8.18 (s, 2H NH), 4.16 (t, 1H, J = 9.5 Hz, 6.1 Hz), 3.63 (t, 2H, J = 9.5 Hz, 6.0 Hz), 3.24 (q, 2H, J = 11.1 Hz, 7.1 Hz, 6.4 Hz), 2.48 (s, 3H), 2.19-2.26 (m, 2H); 13C NMR (300 MHz, CDCl3): δ 179.12, 175.54, 61.87, 50.07, 29.93, 24.32, 21.12; GC-MS m/z 156.20 (M+); Elemental Analysis: Calcd C7H12N2O2: C, 53.83; H, 7.74; N, 17.94; O, 20.49. Found C, 53.82; H, 7.76; N, 17.91; O, 20.48.
  • 2
  • [ 6519-67-1 ]
  • [ 68-95-1 ]
  • ethyl 2-(1-acetylpyrrolidine-2-carboxamido)-3-(1H-indol-3-yl)propanoate [ No CAS ]
  • 3
  • [ 6519-67-1 ]
  • [ 68-95-1 ]
  • ethyl 2-(1-ethylpyrrolidine-2-carboxamido)-3-(1H-indol-3-yl)propanoate [ No CAS ]
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