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[ CAS No. 2041-14-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2041-14-7
Chemical Structure| 2041-14-7
Structure of 2041-14-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2041-14-7 ]

CAS No. :2041-14-7 MDL No. :MFCD00008182
Formula : C2H8NO3P Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 125.06 Pubchem ID :-
Synonyms :
2-Aminoethylphosphonic acid;2-AEP

Calculated chemistry of [ 2041-14-7 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 25.42
TPSA : 93.36 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) : -10.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.15
Log Po/w (XLOGP3) : -4.82
Log Po/w (WLOGP) : -0.88
Log Po/w (MLOGP) : -1.81
Log Po/w (SILICOS-IT) : -1.44
Consensus Log Po/w : -1.82

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 2.55
Solubility : 44700.0 mg/ml ; 357.0 mol/l
Class : Highly soluble
Log S (Ali) : 3.49
Solubility : 386000.0 mg/ml ; 3090.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.84
Solubility : 873.0 mg/ml ; 6.98 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.26

Safety of [ 2041-14-7 ]

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

Application In Synthesis of [ 2041-14-7 ]

* 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 [ 2041-14-7 ]
  • Downstream synthetic route of [ 2041-14-7 ]

[ 2041-14-7 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 72696-92-5 ]
  • [ 2041-14-7 ]
Reference: [1] Canadian Journal of Chemistry, 1981, vol. 59, p. 2864 - 2869
  • 2
  • [ 16672-87-0 ]
  • [ 7664-41-7 ]
  • [ 2041-14-7 ]
Reference: [1] Synthetic Communications, 1998, vol. 28, # 14, p. 2659 - 2664
  • 3
  • [ 41468-36-4 ]
  • [ 2041-14-7 ]
Reference: [1] Canadian Journal of Chemistry, 1981, vol. 59, p. 2864 - 2869
[2] Synthesis, 1989, # 1, p. 52 - 53
[3] Journal fuer Praktische Chemie (Leipzig), 1989, vol. 331, # 3, p. 507 - 510
  • 4
  • [ 70908-62-2 ]
  • [ 2041-14-7 ]
Reference: [1] Tetrahedron, 1987, vol. 43, # 13, p. 2977 - 2984
  • 5
  • [ 87461-07-2 ]
  • [ 2041-14-7 ]
Reference: [1] Tetrahedron Letters, 1983, vol. 24, # 29, p. 2935 - 2938
  • 6
  • [ 574-98-1 ]
  • [ 122-52-1 ]
  • [ 2041-14-7 ]
Reference: [1] Journal of the American Chemical Society, 1947, vol. 69, p. 2112
  • 7
  • [ 41468-36-4 ]
  • [ 2041-14-7 ]
  • [ 65575-65-7 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1981, vol. 10, p. 81 - 86
  • 8
  • [ 72696-72-1 ]
  • [ 2041-14-7 ]
Reference: [1] Tetrahedron, 1979, vol. 35, p. 1345 - 1355
  • 9
  • [ 59590-57-7 ]
  • [ 2041-14-7 ]
Reference: [1] Tetrahedron, 1976, vol. 32, p. 455 - 459
  • 10
  • [ 51750-57-3 ]
  • [ 2041-14-7 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1947, vol. 224, p. 406,407[2] Annales de Chimie (Cachan, France), 1949, vol. <12>4, p. 377
  • 11
  • [ 16966-81-7 ]
  • [ 2041-14-7 ]
Reference: [1] Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques, 1969, vol. 268, p. 861 - 863
  • 12
  • [ 63602-33-5 ]
  • [ 2041-14-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 2, p. 365 - 369
  • 13
  • [ 62514-90-3 ]
  • [ 2041-14-7 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1993, vol. 83, # 1-4, p. 21 - 38
  • 14
  • [ 2537-48-6 ]
  • [ 2041-14-7 ]
Reference: [1] The Journal of organic chemistry, 1972, vol. 37, # 26, p. 4399 - 4401
  • 15
  • [ 3699-67-0 ]
  • [ 2041-14-7 ]
Reference: [1] The Journal of organic chemistry, 1972, vol. 37, # 26, p. 4399 - 4401
  • 16
  • [ 2032-35-1 ]
  • [ 122-52-1 ]
  • [ 2041-14-7 ]
Reference: [1] Synthetic Communications, 1978, vol. 8, p. 335 - 343
  • 17
  • [ 2280-44-6 ]
  • [ 2041-14-7 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1993, vol. 76, # 1-4, p. 111 - 114
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