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[ CAS No. 184098-19-9 ] {[proInfo.proName]}

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Chemical Structure| 184098-19-9
Chemical Structure| 184098-19-9
Structure of 184098-19-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 184098-19-9 ]

CAS No. :184098-19-9 MDL No. :MFCD09702403
Formula : C10H11N3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZDHNDCMKVXWWLA-UHFFFAOYSA-N
M.W : 173.21 Pubchem ID :12797139
Synonyms :

Calculated chemistry of [ 184098-19-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.93
TPSA : 43.84 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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.774 mg/ml ; 0.00447 mol/l
Class : Soluble
Log S (Ali) : -1.91
Solubility : 2.11 mg/ml ; 0.0122 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.194 mg/ml ; 0.00112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 184098-19-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 184098-19-9 ]

* 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.

  • Upstream synthesis route of [ 184098-19-9 ]
  • Downstream synthetic route of [ 184098-19-9 ]

[ 184098-19-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 693-98-1 ]
  • [ 626-01-7 ]
  • [ 184098-19-9 ]
Reference: [1] Patent: WO2002/8199, 2002, A2, . Location in patent: Page 32
[2] Patent: US2002/99225, 2002, A1,
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