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[ CAS No. 10394-39-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 10394-39-5
Chemical Structure| 10394-39-5
Chemical Structure| 10394-39-5
Structure of 10394-39-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 10394-39-5 ]

CAS No. :10394-39-5 MDL No. :MFCD00962665
Formula : C9H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :HQACNRVQEIYCKZ-UHFFFAOYSA-N
M.W : 162.19 Pubchem ID :4292780
Synonyms :

Calculated chemistry of [ 10394-39-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.49
TPSA : 27.05 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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.41
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 0.971 mg/ml ; 0.00599 mol/l
Class : Soluble
Log S (Ali) : -1.58
Solubility : 4.24 mg/ml ; 0.0262 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.417 mg/ml ; 0.00257 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 10394-39-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 10394-39-5 ]

* 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 [ 10394-39-5 ]
  • Downstream synthetic route of [ 10394-39-5 ]

[ 10394-39-5 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 67-56-1 ]
  • [ 96-96-8 ]
  • [ 10394-42-0 ]
  • [ 10394-39-5 ]
  • [ 4887-80-3 ]
Reference: [1] Green Chemistry, 2015, vol. 17, # 12, p. 5172 - 5181
  • 2
  • [ 67-56-1 ]
  • [ 102-51-2 ]
  • [ 10394-42-0 ]
  • [ 10394-39-5 ]
  • [ 4887-80-3 ]
Reference: [1] Green Chemistry, 2015, vol. 17, # 12, p. 5172 - 5181
  • 3
  • [ 10394-39-5 ]
  • [ 50591-22-5 ]
YieldReaction ConditionsOperation in experiment
100 mg With boron tribromide In dichloromethane at 0℃; for 2 h; To a solution of 5-methoxy-l-methyl-lH-benzo[d]imidazole (500 mg, 3.08 mmol) in CH2C12 (6 ml) was added BBr3 (3.1 g, 12.33 mmol) dropwise at 0°C. After addition, the mixture was stirred for 2 h at 0°C. The mixture was then quenched by slow addition to ice water (50 mL). The resulting mixture was extracted with CH2C12 (2x20 mL). The combined organic layers were washed with brine (30 mL), dried over Na2S04 and concentrated to give the title compound (100 mg, 21.9percent) as a white solid which was used in next step without further purification. LCMS (m/z): 149.1 (M+l).
Reference: [1] Patent: WO2014/100730, 2014, A1, . Location in patent: Paragraph 00301
  • 4
  • [ 4887-80-3 ]
  • [ 74-88-4 ]
  • [ 10394-39-5 ]
Reference: [1] Patent: WO2014/100730, 2014, A1, . Location in patent: Paragraph 00300
  • 5
  • [ 64-18-6 ]
  • [ 3360-78-9 ]
  • [ 10394-39-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1994, vol. 31, # 4, p. 775 - 780
[2] J. Gen. Chem. USSR (Engl. Transl.), 1982, vol. 52, p. 1811 - 1823[3] Zhurnal Obshchei Khimii, 1982, vol. 52, # 9, p. 2036 - 2049
[4] Patent: US2006/58361, 2006, A1, . Location in patent: Page/Page column 35
  • 6
  • [ 4887-80-3 ]
  • [ 74-88-4 ]
  • [ 10394-42-0 ]
  • [ 10394-39-5 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 1, p. 16 - 19
  • 7
  • [ 67-56-1 ]
  • [ 96-96-8 ]
  • [ 10394-42-0 ]
  • [ 10394-39-5 ]
  • [ 4887-80-3 ]
Reference: [1] Green Chemistry, 2015, vol. 17, # 12, p. 5172 - 5181
  • 8
  • [ 3360-79-0 ]
  • [ 10394-39-5 ]
Reference: [1] Zhurnal Obshchei Khimii, 1951, vol. 21, p. 884,886; engl. Ausg. S. 971, 973
[2] Journal of Heterocyclic Chemistry, 1994, vol. 31, # 4, p. 775 - 780
  • 9
  • [ 67-56-1 ]
  • [ 102-51-2 ]
  • [ 10394-42-0 ]
  • [ 10394-39-5 ]
  • [ 4887-80-3 ]
Reference: [1] Green Chemistry, 2015, vol. 17, # 12, p. 5172 - 5181
  • 10
  • [ 85122-54-9 ]
  • [ 10394-39-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1994, vol. 31, # 4, p. 775 - 780
  • 11
  • [ 96-96-8 ]
  • [ 10394-39-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1994, vol. 31, # 4, p. 775 - 780
  • 12
  • [ 10394-39-5 ]
  • [ 1805-02-3 ]
Reference: [1] Zhurnal Obshchei Khimii, 1951, vol. 21, p. 884,886; engl. Ausg. S. 971, 973
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