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[ CAS No. 7211-57-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 7211-57-6
Chemical Structure| 7211-57-6
Structure of 7211-57-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 7211-57-6 ]

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Product Details of [ 7211-57-6 ]

CAS No. :7211-57-6 MDL No. :MFCD00020430
Formula : C6H11NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :WZVZUKROCHDMDT-UHFFFAOYSA-N
M.W : 145.16 Pubchem ID :306107
Synonyms :
Chemical Name :Ac-DL-Abu-OH

Calculated chemistry of [ 7211-57-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.73
TPSA : 66.4 ?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) : -7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.09
Log Po/w (XLOGP3) : -0.5
Log Po/w (WLOGP) : -0.01
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : -0.26
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) : -0.16
Solubility : 100.0 mg/ml ; 0.69 mol/l
Class : Very soluble
Log S (Ali) : -0.43
Solubility : 54.3 mg/ml ; 0.374 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.46
Solubility : 50.4 mg/ml ; 0.348 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 7211-57-6 ]

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 [ 7211-57-6 ]

* 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 [ 7211-57-6 ]

[ 7211-57-6 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 108-24-7 ]
  • [ 2835-81-6 ]
  • [ 7211-57-6 ]
YieldReaction ConditionsOperation in experiment
95.9% With acetic acid; at 100℃; for 2.0h; Example 1A; 2- (Acetylamino) butanoic acid; 163 g (1. 58 mol) 2-Aminobutanoic acid are dissolved in acetic acid, and 242 g (2.37 mol) acetic anhydride are added dropwise. The mixture is stirred for 2 h at 100C until completion of reaction, then the solution is evaporated to dryness in vacuo. The solid residue is suspended in ethyl acetate, filtered and washed with diethyl ether. Yield: 220 g (95.9%) IH-NMR (Methanol-d4): o/ppm 0.97 (t, 3 H), 1.65-1. 93 (m, 2 H), 1.99 (s, 3 H), 4.29 (q, 1 H) ppm.
95.9% With acetic acid; at 100℃; for 2.0h; Example 1A; 2- (Acetylamino) butanoic acid; 163 g (1. 58 mol) 2-Aminobutanoic acid are dissolved in acetic acid, and 242 g (2.37 mol) acetic anhydride are added dropwise. The mixture is stirred for 2 h at 100C until completion of reaction, then the solution is evaporated to dryness in vacuo. The solid residue is suspended in ethyl acetate, filtered and washed with diethyl ether. Yield: 220 g (95.9%) IH-NMR (CD30D) : 6 = 0.97 (t, 3H), 1.65-1. 93 (m, 2H), 1.99 (s, 3H), 4.29 (q, 1H) ppm.
95.9% In acetic acid; at 100℃; for 2.0h; 163 g (1. 58mol) 2-aminobutanoic acid are dissolved in acetic acid, and 242 g (2.37 mol) acetic anhydride are added dropwise. The mixture is stirred for 2 h at 100C until completion of reaction, then the solution is evaporated to dryness in vacuo. The solid residue is suspended in ethyl acetate, filtered and washed with diethyl ether. Yield: 220 g (95.9%) 1H-NMR (Methanol-d4) : 8 = 0.97 (t, 3H), 1.65-1. 93 (m, 2H), 1.99 (s, 3H), 4.29 (q, 1H) ppm.
  • 2
  • [ 64-19-7 ]
  • [ 2835-81-6 ]
  • [ 7211-57-6 ]
  • 3
  • [ 107-10-8 ]
  • [ 7211-57-6 ]
  • [ 67864-97-5 ]
  • 10
  • [ 692-33-1 ]
  • [ 7211-57-6 ]
  • 11
  • [ 692-33-1 ]
  • [ 7211-57-6 ]
  • [ 13862-98-1 ]
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