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[ CAS No. 5813-64-9 ] {[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+
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Chemical Structure| 5813-64-9
Chemical Structure| 5813-64-9
Structure of 5813-64-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5813-64-9 ]

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Product Citations

Product Details of [ 5813-64-9 ]

CAS No. :5813-64-9 MDL No. :MFCD00008134
Formula : C5H13N Boiling Point : -
Linear Structure Formula :NH2CH2C(CH3)3 InChI Key :XDIAMRVROCPPBK-UHFFFAOYSA-N
M.W : 87.16 Pubchem ID :79882
Synonyms :

Calculated chemistry of [ 5813-64-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.6
TPSA : 26.02 ?2

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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 1.01
Log Po/w (WLOGP) : 0.99
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 0.29
Consensus Log Po/w : 1.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.95
Solubility : 9.76 mg/ml ; 0.112 mol/l
Class : Very soluble
Log S (Ali) : -1.15
Solubility : 6.23 mg/ml ; 0.0715 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.03
Solubility : 8.1 mg/ml ; 0.0929 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 5813-64-9 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405 UN#:2733
Hazard Statements:H225-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 5813-64-9 ]

* 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 [ 5813-64-9 ]

[ 5813-64-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 5813-64-9 ]
  • [ 174855-57-3 ]
  • 4-{2-[(2,2-dimethyl-propylamino)-methyl]-phenyl}-piperazine-1-carboxylic acid <i>tert</i>-butyl ester [ No CAS ]
  • 2
  • [ 5813-64-9 ]
  • [ 69651-48-5 ]
  • C18H28N2O4 [ No CAS ]
  • 3
  • [ 5813-64-9 ]
  • [ 404844-11-7 ]
  • N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-4-((neopentylamino)methyl)benzamide [ No CAS ]
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