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[ CAS No. 57351-99-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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+
3d Animation Molecule Structure of 57351-99-2
Chemical Structure| 57351-99-2
Chemical Structure| 57351-99-2
Structure of 57351-99-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 57351-99-2 ]

CAS No. :57351-99-2 MDL No. :MFCD09064940
Formula : C5H4N2O Boiling Point : -
Linear Structure Formula :- InChI Key :JTPIMYCMWLOEDD-UHFFFAOYSA-N
M.W : 108.10 Pubchem ID :24229456
Synonyms :

Calculated chemistry of [ 57351-99-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 26.18
TPSA : 49.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 0.53
Log Po/w (WLOGP) : 0.85
Log Po/w (MLOGP) : -0.63
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 0.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.31
Solubility : 5.34 mg/ml ; 0.0494 mol/l
Class : Very soluble
Log S (Ali) : -1.15
Solubility : 7.7 mg/ml ; 0.0712 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.65
Solubility : 2.44 mg/ml ; 0.0226 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.45

Safety of [ 57351-99-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P305+P351+P338-P311 UN#:3276
Hazard Statements:H302+H312-H315-H319-H331-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 57351-99-2 ]

* 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 [ 57351-99-2 ]
  • Downstream synthetic route of [ 57351-99-2 ]

[ 57351-99-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 89322-78-1 ]
  • [ 57351-99-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2000, vol. 43, # 16, p. 3168 - 3185
[2] Patent: WO2009/70485, 2009, A1, . Location in patent: Page/Page column 135-136
  • 2
  • [ 3445-52-1 ]
  • [ 57351-99-2 ]
Reference: [1] ChemMedChem, 2017, vol. 12, # 1, p. 50 - 65
[2] Gazzetta Chimica Italiana, 1938, vol. 68, p. 625,635
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1972, p. 2441 - 2445
  • 3
  • [ 3209-72-1 ]
  • [ 57351-99-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1972, p. 2441 - 2445
[2] ChemMedChem, 2017, vol. 12, # 1, p. 50 - 65
  • 4
  • [ 615-79-2 ]
  • [ 57351-99-2 ]
Reference: [1] ChemMedChem, 2017, vol. 12, # 1, p. 50 - 65
  • 5
  • [ 39499-34-8 ]
  • [ 57351-99-2 ]
Reference: [1] Gazzetta Chimica Italiana, 1938, vol. 68, p. 625,635
  • 6
  • [ 57351-99-2 ]
  • [ 917-64-6 ]
  • [ 24068-54-0 ]
Reference: [1] Gazzetta Chimica Italiana, 1939, vol. 69, p. 536,541
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