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[ CAS No. 102137-46-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 102137-46-2
Chemical Structure| 102137-46-2
Chemical Structure| 102137-46-2
Structure of 102137-46-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 102137-46-2 ]

CAS No. :102137-46-2 MDL No. :MFCD04971040
Formula : C12H12N2O Boiling Point : -
Linear Structure Formula :- InChI Key :CGWMMQFGQVDRII-UHFFFAOYSA-N
M.W : 200.24 Pubchem ID :10442773
Synonyms :

Calculated chemistry of [ 102137-46-2 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.62
TPSA : 48.14 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 : Yes
Log Kp (skin permeation) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 1.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.594 mg/ml ; 0.00297 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 1.01 mg/ml ; 0.00507 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.33
Solubility : 0.0093 mg/ml ; 0.0000465 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 102137-46-2 ]

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

Application In Synthesis of [ 102137-46-2 ]

* 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 [ 102137-46-2 ]

[ 102137-46-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 59290-81-2 ]
  • [ 102137-46-2 ]
  • [ 936801-62-6 ]
YieldReaction ConditionsOperation in experiment
With 3-methyl-N-(3-methylbutyl)-1-butanamine; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; In dichloromethane; N,N-dimethyl-formamide; at 20.0℃; 4-(Pyridin-2-ylmethoxy)-phenylamine (0.4 mmol), prepared as described for intermediate II, was coupled with 1 (72 mg, 0.4 mmol) in 4 ml DCM and 1 ml DMF in the presence of PyBOP (416 mg, 0.8 mmol) and DIEA (204 mul, 1.2 mmol). After stirring overnight at r.t, the reaction mixture was diluted with DCM, and washed with aq. NaHCO3. The DCM phase was concentrated, the residue was dissolved in DMF and then subjected to preparative HPLC purification. The target product (173 mg) was obtained as an off white solid. (Calculated mass: 364.3, observed mass: 364.5).
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