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[ CAS No. 30218-58-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 30218-58-7
Chemical Structure| 30218-58-7
Chemical Structure| 30218-58-7
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Product Details of [ 30218-58-7 ]

CAS No. :30218-58-7 MDL No. :MFCD00022732
Formula : C12H16N2 Boiling Point : -
Linear Structure Formula :- InChI Key :GXCDTJAVATWRFZ-UHFFFAOYSA-N
M.W : 188.27 Pubchem ID :34855
Synonyms :

Calculated chemistry of [ 30218-58-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.74
TPSA : 19.03 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) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 1.84
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 2.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.321 mg/ml ; 0.0017 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 0.975 mg/ml ; 0.00518 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.19
Solubility : 0.0122 mg/ml ; 0.0000649 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 30218-58-7 ]

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

Application In Synthesis of [ 30218-58-7 ]

* 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 [ 30218-58-7 ]
  • Downstream synthetic route of [ 30218-58-7 ]

[ 30218-58-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 30218-58-7 ]
  • [ 52562-50-2 ]
YieldReaction ConditionsOperation in experiment
90% With pyridinium chlorochromate In N,N-dimethyl-formamide at 100℃; for 0.5 h; General procedure: PCC (1.1 mmol) was added to a stirred solution of 4 (1mmol) in DMF (5 mL) at 100 °C (pre-heated oil bath) and the mixture was stirred at 100 °C for 0.5 h.After cooling, the resulting mixture was added to 10percent aqueous HCl solution, extracted with AcOEt (100mL), washed with brine, and dried over MgSO4. The solvent was removed, and the residue was purifiedby silica gel column chromatography with CH2Cl2 to give 2.
Reference: [1] Heterocycles, 2015, vol. 91, # 7, p. 1423 - 1428
  • 2
  • [ 50-00-0 ]
  • [ 614-96-0 ]
  • [ 124-40-3 ]
  • [ 30218-58-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2009, vol. 48, # 50, p. 9533 - 9537
[2] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1954, vol. 297, p. 229,233
[3] Journal of the Chemical Society, 1948, p. 705,708
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