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[ CAS No. 64431-96-5 ] {[proInfo.proName]}

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Chemical Structure| 64431-96-5
Chemical Structure| 64431-96-5
Structure of 64431-96-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 64431-96-5 ]

CAS No. :64431-96-5 MDL No. :MFCD00004689
Formula : C11H26N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :HHKZCCWKTZRCCL-UHFFFAOYSA-N
M.W : 282.33 Pubchem ID :125132
Synonyms :
BTP

Calculated chemistry of [ 64431-96-5 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 12
Num. H-bond acceptors : 8.0
Num. H-bond donors : 8.0
Molar Refractivity : 67.64
TPSA : 145.44 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) : -11.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : -4.61
Log Po/w (WLOGP) : -4.01
Log Po/w (MLOGP) : -2.76
Log Po/w (SILICOS-IT) : -1.33
Consensus Log Po/w : -2.22

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 2.11
Solubility : 36000.0 mg/ml ; 128.0 mol/l
Class : Highly soluble
Log S (Ali) : 2.18
Solubility : 42600.0 mg/ml ; 151.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.27
Solubility : 151.0 mg/ml ; 0.536 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 64431-96-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 64431-96-5 ]

* 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 [ 64431-96-5 ]
  • Downstream synthetic route of [ 64431-96-5 ]

[ 64431-96-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 411229-65-7 ]
  • [ 7732-18-5 ]
  • [ 64431-96-5 ]
Reference: [1] Inorganic Chemistry, 2002, vol. 41, # 6, p. 1579 - 1583
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