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[ CAS No. 107-95-9 ] {[proInfo.proName]}

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Chemical Structure| 107-95-9
Chemical Structure| 107-95-9
Structure of 107-95-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 107-95-9 ]

CAS No. :107-95-9 MDL No. :MFCD00008200
Formula : C3H7NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UCMIRNVEIXFBKS-UHFFFAOYSA-N
M.W : 89.09 Pubchem ID :239
Synonyms :
Chemical Name :3-Aminopropanoic acid

Calculated chemistry of [ 107-95-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 21.01
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) : -9.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.5
Log Po/w (XLOGP3) : -3.05
Log Po/w (WLOGP) : -0.58
Log Po/w (MLOGP) : -0.85
Log Po/w (SILICOS-IT) : -0.87
Consensus Log Po/w : -0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.66
Solubility : 4080.0 mg/ml ; 45.8 mol/l
Class : Highly soluble
Log S (Ali) : 2.28
Solubility : 17100.0 mg/ml ; 192.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.4
Solubility : 221.0 mg/ml ; 2.48 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 107-95-9 ]

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

Application In Synthesis of [ 107-95-9 ]

* 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 [ 107-95-9 ]
  • Downstream synthetic route of [ 107-95-9 ]

[ 107-95-9 ] 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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