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[ CAS No. 62247-21-6 ] {[proInfo.proName]}

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Chemical Structure| 62247-21-6
Chemical Structure| 62247-21-6
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Product Details of [ 62247-21-6 ]

CAS No. :62247-21-6 MDL No. :MFCD01549598
Formula : C8H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QOTCEJINJFHMLO-UHFFFAOYSA-N
M.W : 166.18 Pubchem ID :3606547
Synonyms :

Calculated chemistry of [ 62247-21-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.3
TPSA : 76.21 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) : -9.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.76
Log Po/w (XLOGP3) : -3.04
Log Po/w (WLOGP) : 0.23
Log Po/w (MLOGP) : -0.46
Log Po/w (SILICOS-IT) : 0.35
Consensus Log Po/w : -0.43

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.87
Solubility : 1240.0 mg/ml ; 7.46 mol/l
Class : Highly soluble
Log S (Ali) : 2.0
Solubility : 16700.0 mg/ml ; 101.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.49
Solubility : 5.44 mg/ml ; 0.0327 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 62247-21-6 ]

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

Application In Synthesis of [ 62247-21-6 ]

* 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 [ 62247-21-6 ]
  • Downstream synthetic route of [ 62247-21-6 ]

[ 62247-21-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 500-22-1 ]
  • [ 62247-21-6 ]
YieldReaction ConditionsOperation in experiment
49.3% With ammonium acetate; malonic acid In methanol; ethanol EXAMPLE 18
3-Amino-3-(3'-pyridyl)propionic Acid
Ammonium acetate (194.28 g, 2.52 mol) was suspended in ethanol (285 g).
A solution of pyridine-3-carbaldehyde (62.9 g, 1.68 mol) in ethanol (80 g) was added to the suspension within 10 min at 15° C.-20° C.
The reaction mixture was stirred for 1 h until a clear yellowish solution was formed.
A suspension of malonic acid (174.86 g, 1.68 mol) in ethanol (235 g) was then added (within 30 min.) After stirring for 30 min at ambient temperature the reaction mixture was heated for 5 h to reflux (78° C.).
Gas evolution was observed.
After 3-4 h a white solid started to precipitate.
The orange colored suspension was cooled to 15° C.-20° C., and a thick slurry was obtained.
To this slurry was added methanol (80 g) and the reaction mixture was again heated to reflux (65° C.).
The suspension was filtered hot, and the filtercake was washed with three portions of hot methanol (120 g) (at a temperature of 55° C.-65° C.).
The wet product was dried in vacuo at 70° C.-80° C. to yield the product as a colorless solid (137.73 g, 49.3percent). LC purity 95.8percent
Reference: [1] Patent: US2002/68829, 2002, A1,
[2] Patent: US2002/68829, 2002, A1,
[3] Patent: US5602155, 1997, A,
[4] Patent: US5681820, 1997, A,
[5] Patent: US5639765, 1997, A,
[6] Patent: EP850221, 2001, B1,
[7] Patent: US6689754, 2004, B1,
  • 2
  • [ 500-22-1 ]
  • [ 141-82-2 ]
  • [ 62247-21-6 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2014, vol. 5, # 11, p. 1207 - 1212
[2] Tetrahedron Asymmetry, 2009, vol. 20, # 15, p. 1771 - 1777
[3] Organic Process Research and Development, 2001, vol. 5, # 1, p. 23 - 27
[4] Journal of Medicinal Chemistry, 1999, vol. 42, # 25, p. 5254 - 5265
[5] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 16, p. 3685 - 3690
  • 3
  • [ 500-22-1 ]
  • [ 141-82-2 ]
  • [ 62247-21-6 ]
  • [ 19337-97-4 ]
Reference: [1] Russian Journal of General Chemistry, 2005, vol. 75, # 7, p. 1113 - 1124
  • 4
  • [ 19337-97-4 ]
  • [ 62247-21-6 ]
Reference: [1] Journal of the American Pharmaceutical Association. American Pharmaceutical Association, 1954, vol. 43, # 3, p. 163 - 165
  • 5
  • [ 500-22-1 ]
  • [ 141-82-2 ]
  • [ 631-61-8 ]
  • [ 62247-21-6 ]
Reference: [1] Journal of the American Pharmaceutical Association. American Pharmaceutical Association, 1954, vol. 43, # 3, p. 163 - 165
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