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[ CAS No. 623-57-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 623-57-4
Chemical Structure| 623-57-4
Structure of 623-57-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 623-57-4 ]

CAS No. :623-57-4 MDL No. :MFCD00004714
Formula : C5H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QCMHUGYTOGXZIW-UHFFFAOYSA-N
M.W : 119.16 Pubchem ID :79078
Synonyms :

Calculated chemistry of [ 623-57-4 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 31.37
TPSA : 43.7 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) : -7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : -1.04
Log Po/w (WLOGP) : -1.1
Log Po/w (MLOGP) : -0.65
Log Po/w (SILICOS-IT) : -0.9
Consensus Log Po/w : -0.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.27
Solubility : 224.0 mg/ml ; 1.88 mol/l
Class : Highly soluble
Log S (Ali) : 0.61
Solubility : 486.0 mg/ml ; 4.08 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.35
Solubility : 267.0 mg/ml ; 2.24 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 623-57-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 UN#:2735
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 623-57-4 ]

* 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 [ 623-57-4 ]
  • Downstream synthetic route of [ 623-57-4 ]

[ 623-57-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 109-89-7 ]
  • [ 106-89-8 ]
  • [ 2917-91-1 ]
  • [ 623-57-4 ]
  • [ 15285-59-3 ]
  • [ 3492-47-5 ]
Reference: [1] Patent: US2007/41930, 2007, A1, . Location in patent: Page/Page column 11
  • 2
  • [ 556-52-5 ]
  • [ 623-57-4 ]
Reference: [1] Patent: EP649834, 1995, A1,
  • 3
  • [ 124-40-3 ]
  • [ 96-24-2 ]
  • [ 623-57-4 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 1996, vol. 9, p. 2027 - 2034
[2] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 12, p. 3147 - 3150
[3] Chemische Berichte, 1882, vol. 15, p. 1153
[4] Patent: US2147226, 1937, ,
  • 4
  • [ 556-52-5 ]
  • [ 124-40-3 ]
  • [ 623-57-4 ]
Reference: [1] Journal of the American Chemical Society, 1930, vol. 52, p. 1521,1527
[2] Chemische Berichte, 1899, vol. 32, p. 756
  • 5
  • [ 108-01-0 ]
  • [ 556-52-5 ]
  • [ 623-57-4 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 8, p. 2755 - 2758
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