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[ CAS No. 102735-53-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 102735-53-5
Chemical Structure| 102735-53-5
Structure of 102735-53-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 102735-53-5 ]

CAS No. :102735-53-5 MDL No. :MFCD00798687
Formula : C6H11NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XGUXJMWPVJQIHI-YFKPBYRVSA-N
M.W : 129.16 Pubchem ID :6951383
Synonyms :
Chemical Name :(S)-2-Amino-3-cyclopropylpropanoic acid

Calculated chemistry of [ 102735-53-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 33.32
TPSA : 63.32 ?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) : -8.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : -2.2
Log Po/w (WLOGP) : 0.14
Log Po/w (MLOGP) : -2.21
Log Po/w (SILICOS-IT) : 0.08
Consensus Log Po/w : -0.64

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.94
Solubility : 1130.0 mg/ml ; 8.77 mol/l
Class : Highly soluble
Log S (Ali) : 1.4
Solubility : 3260.0 mg/ml ; 25.2 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.09
Solubility : 159.0 mg/ml ; 1.23 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 102735-53-5 ]

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

Application In Synthesis of [ 102735-53-5 ]

* 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 [ 102735-53-5 ]

[ 102735-53-5 ] Synthesis Path-Downstream   1~11

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  • [ 61-90-5 ]
  • [ 327-57-1 ]
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  • [ 121786-39-8 ]
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  • [ 121786-36-5 ]
  • [ 121703-93-3 ]
  • 4
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  • 5
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  • 6
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  • [ 530-62-1 ]
  • [ 766-17-6 ]
  • [ 177913-96-1 ]
  • 7
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  • Pseudomonas spp. MK91CC8 marine tube isolate [ No CAS ]
  • C54H93N9O16 [ No CAS ]
  • 8
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  • [ 300853-97-8 ]
YieldReaction ConditionsOperation in experiment
4.30 g (85%) With sulfuric acid; sodium nitrite; In water; Step A 2-(S)-Hydroxy-3-(cyclopropyl)propanoic acid A 1 L, 3-neck flask was equipped with two dropping funnels, one containing 21.3 mL of 2.0 N H2SO4 and the other containing 21.3 mL of 2.0 N NaNO2. A mixture of 5.00 g (38.7 mmol) of 2-(S)amino-3-(cyclopropyl)propanoic acid in 28 mL of H2O at 0° C. was treated with a sufficient amount of the acid solution to dissolve the solid. The remaining H2SO4 solution and the NaNO2 solution were added, maintaining the internal temperature at less than 5° C. The resulting mixture was stirred cold for 3 h, then warned to rt and stirred for 20 h. The reaction mixture was saturated with NaCl and extracted with 4*100 mL of EtOAc. The extracts were dried over MgSO4 and concentrated to afford 4.30 g (85percent) of the title compound: 1H NMR (300 MHz) delta 0.13-0.18 (m, 2H), 0.48-0.54 (m, 2H), 0.89 (m, 1H), 1.67-1.76 (m, 2H), 4.37 (dd, J=6.4, 4.7 Hz, 1H).
  • 9
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  • [ 115-11-7 ]
  • [ 457059-27-7 ]
YieldReaction ConditionsOperation in experiment
4.2 g (84%) With sulfuric acid; In 1,4-dioxane; 3a (S)-beta-Cyclopropylalanine Tert-Butyl Ester 3.5 g (27.1 mmol) of (S)-beta-cyclopropylalanine were added to a mixture of 50 mL of dioxane and 5 ml of concentrated sulfuric acid (prepared by cautious addition of the acid dropwise to dioxane at 5° C.) at room temperature. The solution was transferred into a sealing tube into which 40 ml of isobutylene were condensed at -78° C. The sealed tube was then shaken at room temperature on a shaker for 24 hours. After the sealed tube had been opened (while cooling), the reaction mixture was cautiously introduced into a stirred mixture of 30 mL of triethylamine and 50 mL of water cooled to 0° C. After removal of excess isobutylene, the product was extracted with ether (2*50 mL). Drying of the ether phases over magnesium sulfate, filtration and removal of the solvent in vacuo resulted in the crude product (pale yellow oil), which was employed without further purification in the subsequent reaction. Yield 4.2 g (84percent). 1H NMR (CDCl3): delta 0.10 (m, 2H, CH2), delta 0.49 (m, 2H, CH2), delta 0.81 (m, 1H, CH), delta 1.25 (br. m, 2H, NH2), delta 1.50 (s, 9H, (CH3)3), delta 1.61 (m, 2H, CH2), delta 3.41 ppm (dd, 1H, N-CH)
  • 11
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  • [ 710334-45-5 ]
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