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[ CAS No. 3025-95-4 ] {[proInfo.proName]}

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Chemical Structure| 3025-95-4
Chemical Structure| 3025-95-4
Structure of 3025-95-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3025-95-4 ]

CAS No. :3025-95-4 MDL No. :MFCD00037296
Formula : C5H9NO3 Boiling Point : -
Linear Structure Formula :CH3CONHCH2CH2CO2H InChI Key :LJLLAWRMBZNPMO-UHFFFAOYSA-N
M.W : 131.13 Pubchem ID :76406
Synonyms :
Chemical Name :N-Acetyl-b-alanine

Calculated chemistry of [ 3025-95-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 30.92
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) : -7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.62
Log Po/w (XLOGP3) : -0.96
Log Po/w (WLOGP) : -0.4
Log Po/w (MLOGP) : -0.54
Log Po/w (SILICOS-IT) : -0.46
Consensus Log Po/w : -0.35

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.22
Solubility : 216.0 mg/ml ; 1.64 mol/l
Class : Highly soluble
Log S (Ali) : 0.05
Solubility : 147.0 mg/ml ; 1.12 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.41
Solubility : 50.4 mg/ml ; 0.385 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.15

Safety of [ 3025-95-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3025-95-4 ]

* 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.

  • Upstream synthesis route of [ 3025-95-4 ]

[ 3025-95-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 108-24-7 ]
  • [ 107-95-9 ]
  • [ 3025-95-4 ]
YieldReaction ConditionsOperation in experiment
95.4% at 60℃; for 5 h; In a 250 mL reaction flask,Add 180 mL of chloroform,30 g of β-alanine (0.337 mol)37.8 g of acetic anhydride (0.371 mol),Heating up to 60 ,Reaction for 5 hours,Sampling ninhydrin does not develop color,Cooling to 4 ,Stirring for 1 hour,Filter to get solid,Dried to give the product (I) 42 g,The yield was 95.4percentHPLC purity ≥99.3percent.
Reference： [1] European Journal of Organic Chemistry, 2012, # 29, p. 5774 - 5788,15
[2] European Journal of Organic Chemistry, 2012, # 29, p. 5774 - 5788
[3] Journal of the American Chemical Society, 2017, vol. 139, # 39, p. 13596 - 13599
[4] Patent: CN105461632, 2016, A, . Location in patent: Paragraph 0030
[5] Journal of Polymer Science, 11946>124,
[6] Journal of Medicinal Chemistry, 1987, vol. 30, # 3, p. 567 - 574
[7] Journal of Medicinal Chemistry, 1985, vol. 28, # 1, p. 9 - 12
[8] New Journal of Chemistry, 2016, vol. 40, # 6, p. 5209 - 5220
  • 2
  • [ 75-36-5 ]
  • [ 107-95-9 ]
  • [ 3025-95-4 ]
YieldReaction ConditionsOperation in experiment
95.7% at 50℃; for 5 h; In a 1000 mL reaction flask,360 mL of toluene was added,120 g beta-alanine (1.348 mol)111.2 g of acetyl chloride (1.417 mol)Heating up to 50 ,Reaction for 5 hours,Sampling ninhydrin does not develop color,Cooling to -3 ,Stirring for 1 hour,Filter to get solid,Dried to give 169.0 g of product (I)The yield was 95.7percent and the HPLC purity was ≥99.3percent.
Reference： [1] Patent: CN105461632, 2016, A, . Location in patent: Paragraph 0032
  • 3
  • [ 64-19-7 ]
  • [ 107-95-9 ]
  • [ 3025-95-4 ]
YieldReaction ConditionsOperation in experiment
93.4% at 45℃; for 3 h; In a 500 mL reaction flask,Adding dichloromethane to 360 mL,60 g of β-alanine (0.674 mol)48.5 g acetic acid (0.808 mol),Heating up to 45 ,Reaction for 3 hours,Sampling ninhydrin does not develop color,Cooling to 4 ,Stirring for 1 hour,Filter to get solid,Dried to give 82.5 g of product (I)The yield was 93.4percentHPLC purity ≥99.3percent.
Reference： [1] Patent: CN105461632, 2016, A, . Location in patent: Paragraph 0031
  • 4
  • [ 107-95-9 ]
  • [ 3025-95-4 ]
YieldReaction ConditionsOperation in experiment
60% With acetic anhydride In sodium hydrogencarbonate; acetonitrile Example 19
Preparation of N-Acetyl-β-alanine(4a)
To a solution of β-alanine (2,25 g, 25 mmol) in aq. NaHCO3(15 mL) was added acetonitrile (15 mL) and acetic anhydride (2.55 g, 25 mmol).
The reaction mixture was stirred at room temperature for 3 h.
Acetic anhydride (2.55 g, 25 mmol) was added and after 2 h and pH was adjusted to 4-5 by addition of NaH2PO4.
The product was extracted into EtOAc (3*50 mL), dried (Na2SO4), and evaporated to dryness under vacuum to afford 1.96 g (60percent)
Reference： [1] Patent: US2003/143561, 2003, A1,
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