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[ CAS No. 869-19-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 869-19-2
Chemical Structure| 869-19-2
Structure of 869-19-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 869-19-2 ]

CAS No. :869-19-2 MDL No. :MFCD00008127
Formula : C8H16N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DKEXFJVMVGETOO-LURJTMIESA-N
M.W : 188.22 Pubchem ID :92843
Synonyms :
Chemical Name :(S)-2-(2-Aminoacetamido)-4-methylpentanoic acid

Calculated chemistry of [ 869-19-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 48.05
TPSA : 92.42 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) : -9.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.59
Log Po/w (XLOGP3) : -2.33
Log Po/w (WLOGP) : -0.44
Log Po/w (MLOGP) : -0.3
Log Po/w (SILICOS-IT) : -0.4
Consensus Log Po/w : -0.58

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.86
Solubility : 1350.0 mg/ml ; 7.19 mol/l
Class : Highly soluble
Log S (Ali) : 0.93
Solubility : 1590.0 mg/ml ; 8.43 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.58
Solubility : 49.6 mg/ml ; 0.264 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 869-19-2 ]

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 [ 869-19-2 ]

* 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 [ 869-19-2 ]
  • Downstream synthetic route of [ 869-19-2 ]

[ 869-19-2 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 869-19-2 ]
  • [ 7664-41-7 ]
  • [ 687-51-4 ]
  • [ 61-90-5 ]
  • [ 56-40-6 ]
  • [ 598-41-4 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 1522,1524
  • 2
  • [ 2666-93-5 ]
  • [ 869-19-2 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 3818,3819
  • 3
  • [ 61-90-5 ]
  • [ 869-19-2 ]
Reference: [1] Nippon Nogei Kagaku Kaishi, 1954, vol. 28, p. 672[2] Chem.Abstr., 1955, p. 7526
[3] Journal of Biological Chemistry, 1955, vol. 212, p. 973,975
  • 4
  • [ 6707-71-7 ]
  • [ 869-19-2 ]
Reference: [1] Nippon Nogei Kagaku Kaishi, 1954, vol. 28, p. 672[2] Chem.Abstr., 1955, p. 7526
[3] Journal of Biological Chemistry, 1955, vol. 212, p. 973,975
  • 5
  • [ 2666-93-5 ]
  • [ 15050-24-5 ]
  • [ 869-19-2 ]
Reference: [1] Journal of Organic Chemistry, 1950, vol. 15, p. 108,115
  • 6
  • [ 1478-70-2 ]
  • [ 869-19-2 ]
Reference: [1] Chemische Berichte, 1959, vol. 92, p. 2095,2098
  • 7
  • [ 1421-69-8 ]
  • [ 869-19-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1953, vol. 580, p. 68,78
  • 8
  • [ 7352-21-8 ]
  • [ 869-19-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1953, vol. 580, p. 68,78
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