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[ CAS No. 49606-99-7 ] {[proInfo.proName]}

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Chemical Structure| 49606-99-7
Chemical Structure| 49606-99-7
Structure of 49606-99-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 49606-99-7 ]

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Product Details of [ 49606-99-7 ]

CAS No. :49606-99-7 MDL No. :MFCD06659116
Formula : C5H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BUSBCPMSNBMUMT-BYPYZUCNSA-N
M.W : 115.13 Pubchem ID :1501944
Synonyms :
Chemical Name :(S)-2-Amino-2-cyclopropylacetic acid

Calculated chemistry of [ 49606-99-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 28.51
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) : -8.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.83
Log Po/w (XLOGP3) : -2.52
Log Po/w (WLOGP) : -0.25
Log Po/w (MLOGP) : -2.59
Log Po/w (SILICOS-IT) : -0.24
Consensus Log Po/w : -0.95

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.17
Solubility : 1690.0 mg/ml ; 14.6 mol/l
Class : Highly soluble
Log S (Ali) : 1.73
Solubility : 6240.0 mg/ml ; 54.2 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.51
Solubility : 375.0 mg/ml ; 3.26 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 49606-99-7 ]

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

Application In Synthesis of [ 49606-99-7 ]

* 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 [ 49606-99-7 ]

[ 49606-99-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 67-56-1 ]
  • [ 49606-99-7 ]
  • [ 138326-68-8 ]
YieldReaction ConditionsOperation in experiment
62% With thionyl chloride; at 0 - 20℃; for 4.0h;Heating / reflux; To a 0 C. solution of thionyl chloride (7.6 mL, 104 mmol) in anhydrous methanol (750 mL) was added (S)-cyclopropylglycine (10.0 g, 86.9 mmol, Eastman Chemical Company, Kingsport, Tenn.). The reaction mixture was allowed to warm to room temperature and then refluxed for 4 hrs, then cooled to room temperature and concentrated in vacuo to give a crude solid. The solids were washed with acetone to give 8.94 g of the product as a white solid. Yield: 62%, MS: 130 (M+H+), mp=134.0-135.9 C.
62% With thionyl chloride; In methanol; at 0 - 20℃; for 4.0h;Heating / reflux; To a 0 C. solution of thionyl chloride (7.6 mL, 104 mmol) in anhydrous methanol (750 mL) was added (S)-cyclopropylglycine (10.0 g, 86.9 mmol, Eastman Chemical Company, Kingsport, Tenn.). The reaction mixture was allowed to warm to room temperature and then refluxed for 4 hrs, then cooled to room temperature and concentrated in vacuo to give a crude solid. The solids were washed with acetone to give 8.94 g of (S)-cyclopropylglycine methyl ester HCl as a white solid. Yield: 62%, MS: 130 (M+H+), mp=134.0-135.9 C.
With acetyl chloride; at 0 - 20℃; To a suspension of H-Cpg-OH (LS3-A, 20.0 g, 174 mmol, 1.0 eq) in anhydrous MeOH (350 mL) at 0 C. was slowly added freshly distilled (from PCl5) acetyl chloride (185 mL, 2.6 mol, 15 eq) over 45 min. The mixture was allowed to warm to room temperature and stirred 16-18 h. The reaction was monitored by TLC [MeOH/NH4OH/AcOEt (10:2:88); detection: ninhydrin; Rf=0.50]. The mixture was then concentrated under vacuum, azeotroped with toluene (3*) and dried under high vacuum 16-18 h to give LS3-1 as a pale yellow solid (30.0 g, >100% crude yield). 1H NMR (CD3OD): delta 4.88 (3H, s, NH3+), 3.85 (3H, s, CH3O), 3.36-3.33 (1H, d, NH3+CHCH3O), 1.19-1.10 (1H, m, CH(CH2)2), 0.83-0.53 (4H, m, CH(CH2)2).
  • 2
  • [ 49606-99-7 ]
  • [ 75-36-5 ]
  • [ 138326-68-8 ]
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