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[ CAS No. 51513-29-2 ] {[proInfo.proName]}

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Chemical Structure| 51513-29-2
Chemical Structure| 51513-29-2
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Product Details of [ 51513-29-2 ]

CAS No. :51513-29-2 MDL No. :MFCD00674533
Formula : C4H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :LSNSJCKGQREPDW-UHFFFAOYSA-N
M.W : 117.10 Pubchem ID :3595299
Synonyms :

Calculated chemistry of [ 51513-29-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 25.53
TPSA : 69.39 Ų

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) : -7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.53
Log Po/w (XLOGP3) : -1.03
Log Po/w (WLOGP) : -0.97
Log Po/w (MLOGP) : -0.95
Log Po/w (SILICOS-IT) : -0.72
Consensus Log Po/w : -0.63

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.28
Solubility : 224.0 mg/ml ; 1.91 mol/l
Class : Highly soluble
Log S (Ali) : 0.06
Solubility : 135.0 mg/ml ; 1.15 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.1
Solubility : 148.0 mg/ml ; 1.26 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.05

Safety of [ 51513-29-2 ]

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

Application In Synthesis of [ 51513-29-2 ]

* 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 [ 51513-29-2 ]
  • Downstream synthetic route of [ 51513-29-2 ]

[ 51513-29-2 ] Synthesis Path-Upstream   1~20

  • 1
  • [ 51513-29-2 ]
  • [ 17356-08-0 ]
  • [ 1004-40-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 23, p. 7180 - 7184
  • 2
  • [ 3196-73-4 ]
  • [ 814-49-3 ]
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YieldReaction ConditionsOperation in experiment
16% With triethylamine In tetrahydrofuran; aqueous THF; water EXAMPLE 10
2-Methoxycarbonylethylamide of monic acid A
Monic acid A (1.72 g; 5 mM) was dissolved in THF (40 ml) with triethylamine (0.7 ml; 5 mM), diethyl phosphorochloridate added (0.85 g; 5 mM), and stirred under an argon atmosphere for 3 hours.
The precipitated triethylamine hydrochloride was filtered off and a solution of β-alanine methyl ester hydrochloride (0.7 g; 5 mM) in aqueous THF (50percent; 40 ml) and triethylamine (0.7 ml) was added and the reaction was stirred overnight at room temperature.
After evaporation to dryness, the residue was dissolved in water (20 ml), saturated with brine and extracted with ethyl acetate (5*40 ml).
The combined ethyl acetate extracts were dried (MgSO4) and evaporated to dryness to give an oil.
Separation on a silica column (type 60, 30 g) gave the product as an oil (0.335 g; 16percent), νmax (CDCl3) 3420, 3000, 1730, 1665, 1635 cm-1; λmax (EtOH) 222 nm (ε m 14,790); δH (CDCl3) 6.47 (1H, t, NH), 5.65 (1H, s, C2-H), 3.67 (3H, s, --CO2 CH3), 2.11 (3H, s, C15-CH3), 1.20 (3H, d, C14-CH3), 0.91 (3H, d, C17-CH3), δC (CDCl3) 173.0 (C1'), 167.6 (C1), 151.3 (C3), 120.0 (C2), 75.1 (C5), 70.8 (C13), 70.5 (C7), 69.0 (C6), 65.4 (C16), 60.9 (C11), 55.7 (C10), 51.8 (OMe), 42.7 (C4, C12), 39.8 (C8), 34.9 (C3'), 34.0 (C2'), 31.8 (C9), 20.7 (C7), 18.8 (C15), 12.5 (C17).
Reference: [1] Patent: US4200635, 1980, A,
  • 3
  • [ 105-34-0 ]
  • [ 51513-29-2 ]
Reference: [1] Synthesis, 1974, p. 574 - 575
[2] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 4, p. 1036 - 1040
[3] Organometallics, 2013, vol. 32, # 13, p. 3744 - 3752
  • 4
  • [ 98-03-3 ]
  • [ 67-56-1 ]
  • [ 57009-79-7 ]
  • [ 51513-29-2 ]
  • [ 2345-56-4 ]
Reference: [1] Synthetic Communications, 2004, vol. 34, # 24, p. 4545 - 4556
  • 5
  • [ 67-56-1 ]
  • [ 119-61-9 ]
  • [ 10359-08-7 ]
  • [ 51513-29-2 ]
  • [ 2345-56-4 ]
Reference: [1] Synthetic Communications, 2004, vol. 34, # 24, p. 4545 - 4556
  • 6
  • [ 67-56-1 ]
  • [ 104-88-1 ]
  • [ 10359-09-8 ]
  • [ 51513-29-2 ]
  • [ 2345-56-4 ]
Reference: [1] Synthetic Communications, 2004, vol. 34, # 24, p. 4545 - 4556
  • 7
  • [ 67-56-1 ]
  • [ 99-91-2 ]
  • [ 10359-10-1 ]
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  • [ 2345-56-4 ]
Reference: [1] Synthetic Communications, 2004, vol. 34, # 24, p. 4545 - 4556
  • 8
  • [ 67-56-1 ]
  • [ 99-61-6 ]
  • [ 51513-29-2 ]
  • [ 35531-57-8 ]
  • [ 2345-56-4 ]
Reference: [1] Synthetic Communications, 2004, vol. 34, # 24, p. 4545 - 4556
  • 9
  • [ 67-56-1 ]
  • [ 555-16-8 ]
  • [ 24588-74-7 ]
  • [ 51513-29-2 ]
  • [ 2345-56-4 ]
Reference: [1] Synthetic Communications, 2004, vol. 34, # 24, p. 4545 - 4556
  • 10
  • [ 67-56-1 ]
  • [ 98-86-2 ]
  • [ 6331-22-2 ]
  • [ 51513-29-2 ]
  • [ 2345-56-4 ]
Reference: [1] Synthetic Communications, 2004, vol. 34, # 24, p. 4545 - 4556
  • 11
  • [ 67-56-1 ]
  • [ 100-19-6 ]
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  • [ 67395-06-6 ]
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Reference: [1] Synthetic Communications, 2004, vol. 34, # 24, p. 4545 - 4556
  • 12
  • [ 67-56-1 ]
  • [ 108-94-1 ]
  • [ 180-96-1 ]
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Reference: [1] Synthetic Communications, 2004, vol. 34, # 24, p. 4545 - 4556
  • 13
  • [ 67-56-1 ]
  • [ 104-87-0 ]
  • [ 56637-44-6 ]
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Reference: [1] Synthetic Communications, 2004, vol. 34, # 24, p. 4545 - 4556
  • 14
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  • [ 100-52-7 ]
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Reference: [1] Synthetic Communications, 2004, vol. 34, # 24, p. 4545 - 4556
  • 15
  • [ 67-56-1 ]
  • [ 120-92-3 ]
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  • [ 15077-17-5 ]
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Reference: [1] Synthetic Communications, 2004, vol. 34, # 24, p. 4545 - 4556
  • 16
  • [ 67-56-1 ]
  • [ 78-93-3 ]
  • [ 6007-24-5 ]
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Reference: [1] Synthetic Communications, 2004, vol. 34, # 24, p. 4545 - 4556
  • 17
  • [ 77287-34-4 ]
  • [ 108-59-8 ]
  • [ 51513-29-2 ]
Reference: [1] Synthetic Communications, 2002, vol. 32, # 22, p. 3525 - 3531
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  • [ 98-01-1 ]
  • [ 67-56-1 ]
  • [ 67421-75-4 ]
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Reference: [1] Synthetic Communications, 2004, vol. 34, # 24, p. 4545 - 4556
  • 19
  • [ 67-56-1 ]
  • [ 99-61-6 ]
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Reference: [1] Synthetic Communications, 2004, vol. 34, # 24, p. 4545 - 4556
  • 20
  • [ 64-17-5 ]
  • [ 687-00-3 ]
  • [ 51513-29-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1988, vol. 25, p. 1785 - 1792
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