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[ CAS No. 35979-00-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
Chemical Structure| 35979-00-1
Chemical Structure| 35979-00-1
Structure of 35979-00-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 35979-00-1 ]

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Alternatived Products of [ 35979-00-1 ]

Product Details of [ 35979-00-1 ]

CAS No. :35979-00-1 MDL No. :MFCD00037859
Formula : C15H18N4O4 Boiling Point : -
Linear Structure Formula :- InChI Key :HTOOKGDPMXSJSY-STQMWFEESA-N
M.W : 318.33 Pubchem ID :515713
Synonyms :

Calculated chemistry of [ 35979-00-1 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.27
Num. rotatable bonds : 8
Num. H-bond acceptors : 6.0
Num. H-bond donors : 5.0
Molar Refractivity : 81.58
TPSA : 141.33 Ų

Pharmacokinetics

GI absorption : Low
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) : -10.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.5
Log Po/w (XLOGP3) : -3.5
Log Po/w (WLOGP) : -0.2
Log Po/w (MLOGP) : -0.91
Log Po/w (SILICOS-IT) : 0.71
Consensus Log Po/w : -0.68

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.57
Solubility : 1170.0 mg/ml ; 3.68 mol/l
Class : Highly soluble
Log S (Ali) : 1.11
Solubility : 4130.0 mg/ml ; 13.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.265 mg/ml ; 0.000832 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.12

Safety of [ 35979-00-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P201-P202-P261-P271-P280-P281-P302+P352-P304+P340-P308+P313-P312-P322-P363-P405-P501 UN#:2811
Hazard Statements:H312+H332-H360 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 35979-00-1 ]

* 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.

  • Downstream synthetic route of [ 35979-00-1 ]

[ 35979-00-1 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 35979-00-1 ]
  • C15H17N4O4 [ No CAS ]
  • L-histidine-L-tyrosine radical [ No CAS ]
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