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[ CAS No. 2835-81-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2835-81-6
Chemical Structure| 2835-81-6
Structure of 2835-81-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2835-81-6 ]

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Product Details of [ 2835-81-6 ]

CAS No. :2835-81-6 MDL No. :MFCD00008093
Formula : C4H9NO2 Boiling Point : -
Linear Structure Formula :NH2CHC2H5COOH InChI Key :QWCKQJZIFLGMSD-UHFFFAOYSA-N
M.W : 103.12 Pubchem ID :6657
Synonyms :
H-DL-Abu-OH

Calculated chemistry of [ 2835-81-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 25.82
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) : -8.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.8
Log Po/w (XLOGP3) : -2.53
Log Po/w (WLOGP) : -0.19
Log Po/w (MLOGP) : -2.61
Log Po/w (SILICOS-IT) : -0.73
Consensus Log Po/w : -1.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.25
Solubility : 1820.0 mg/ml ; 17.6 mol/l
Class : Highly soluble
Log S (Ali) : 1.74
Solubility : 5730.0 mg/ml ; 55.5 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.34
Solubility : 225.0 mg/ml ; 2.18 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.1

Safety of [ 2835-81-6 ]

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 [ 2835-81-6 ]

* 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 [ 2835-81-6 ]

[ 2835-81-6 ] Synthesis Path-Downstream   1~5

  • 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
  • [ 2835-81-6 ]
  • usual acetylating agent [ No CAS ]
  • [ 7211-57-6 ]
  • 4
  • [ 2835-81-6 ]
  • [ 7211-57-6 ]
YieldReaction ConditionsOperation in experiment
220 g (96%) With acetic anhydride; In acetic acid; ethyl acetate; 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 100 C. until completion of reaction, then the solution evaporated to dryness in vacuo. The solid residue is suspended in ethyl acetate, filtered and washed with diethyl ether. Yield: 220 g (96%) 1H-NMR (Methanol-d4): delta=0,97 (t, 3H), 1,65-1,93 (m, 2H), 1,99 (s, 3H), 4,29 (q, 1H) ppm.
With acetic anhydride; EXAMPLE 2A 2-(Acetylamino)butanoic acid 163 g (1.58 mol) of 2-aminobutyric acid are reacted analogously to Example 1A with 242 g (2.37 mol) of acetic anhydride to give 2-(acetylamino)butanoic acid. Yield: 220 g (95.9% of th.) 1H-NMR (methanol-d4): delta/ppm 0.97 (t, 3 H), 1.65-1.93 (m, 2 H), 1.99 (s, 3 H), 4.29 (q, 1 H).
  • 5
  • CoCl2.2H2 O [ No CAS ]
  • [ 7211-57-6 ]
  • [ 2835-81-6 ]
YieldReaction ConditionsOperation in experiment
In water; 14.5 g of N-acetyl-DL-2-aminobutyric acid was dissolved in 1 liter of water and the pH thereof was adjusted to 8.0 with LiOH. To the solution were added 83 mg of CoCl2.2H2 O and 21,750 units of a fungal acylase and reacted at 37C. When the L-2-aminobutyric acid produced was followed by a colorimetric determination using ninhydrin, it was found that about 100% conversion was attained in 17 hours.
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