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[ CAS No. 17139-63-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 17139-63-8
Chemical Structure| 17139-63-8
Chemical Structure| 17139-63-8
Structure of 17139-63-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 17139-63-8 ]

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Product Details of [ 17139-63-8 ]

CAS No. :17139-63-8 MDL No. :N/A
Formula : C10H16N2 Boiling Point : -
Linear Structure Formula :- InChI Key :LXHROYRRLGUYIZ-UHFFFAOYSA-N
M.W :164.25 Pubchem ID :22921283
Synonyms :

Calculated chemistry of [ 17139-63-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 54.64
TPSA : 52.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 2.07
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 1.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.96
Solubility : 1.8 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (Ali) : -2.07
Solubility : 1.41 mg/ml ; 0.0086 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.9
Solubility : 0.208 mg/ml ; 0.00126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 17139-63-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 17139-63-8 ]

* 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 [ 17139-63-8 ]

[ 17139-63-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 538-93-2 ]
  • [ 17139-63-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sulfuric acid; nitric acid / 0.5 h / 0 - 20 °C 2: hydrogen / ethanol / 60 °C
  • 2
  • [ 552333-50-3 ]
  • [ 17139-63-8 ]
YieldReaction ConditionsOperation in experiment
94% With hydrogen In ethanol at 60℃;
  • 3
  • [ 17139-63-8 ]
  • [ 2379792-74-0 ]
YieldReaction ConditionsOperation in experiment
22% With hydrogenchloride; toluene-4-sulfonic acid; potassium iodide; sodium nitrite In water; acetonitrile at 10 - 20℃; for 10h;
  • 4
  • [ 17139-63-8 ]
  • [ 2379792-80-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium nitrite; potassium iodide; hydrogenchloride; toluene-4-sulfonic acid / water; acetonitrile / 10 h / 10 - 20 °C 2.1: n-butyllithium; Triisopropyl borate / tetrahydrofuran; diethyl ether / 21 h / -78 - 20 °C 2.2: 3.5 h / Reflux
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