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[ CAS No. 702699-84-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 702699-84-1
Chemical Structure| 702699-84-1
Chemical Structure| 702699-84-1
Structure of 702699-84-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 702699-84-1 ]

CAS No. :702699-84-1 MDL No. :MFCD10565843
Formula : C10H16N2 Boiling Point : -
Linear Structure Formula :- InChI Key :NPGAXSHDDOESHB-SNVBAGLBSA-N
M.W : 164.25 Pubchem ID :7009993
Synonyms :

Calculated chemistry of [ 702699-84-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.43
TPSA : 29.26 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) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 1.05
Consensus Log Po/w : 1.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.39 mg/ml ; 0.0146 mol/l
Class : Very soluble
Log S (Ali) : -1.49
Solubility : 5.27 mg/ml ; 0.0321 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.419 mg/ml ; 0.00255 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 702699-84-1 ]

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

Application In Synthesis of [ 702699-84-1 ]

* 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.

  • Upstream synthesis route of [ 702699-84-1 ]
  • Downstream synthetic route of [ 702699-84-1 ]

[ 702699-84-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 2900-27-8 ]
  • [ 702699-84-1 ]
Reference: [1] Tetrahedron Asymmetry, 2017, vol. 28, # 7, p. 930 - 938
[2] Journal of the American Chemical Society, 2018, vol. 140, # 21, p. 6545 - 6549
  • 2
  • [ 394734-93-1 ]
  • [ 702699-84-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 10, p. 4728 - 4739
  • 3
  • [ 5491-18-9 ]
  • [ 702699-84-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 10, p. 4728 - 4739
  • 4
  • [ 367258-45-5 ]
  • [ 702699-84-1 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 21, p. 6545 - 6549
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