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[ CAS No. 2307-00-8 ] {[proInfo.proName]}

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Chemical Structure| 2307-00-8
Chemical Structure| 2307-00-8
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Product Details of [ 2307-00-8 ]

CAS No. :2307-00-8 MDL No. :MFCD00012081
Formula : C9H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KMEBUNSLFRQSEM-UHFFFAOYSA-N
M.W : 176.17 Pubchem ID :726931
Synonyms :

Calculated chemistry of [ 2307-00-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.13
TPSA : 63.4 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : 0.65
Log Po/w (WLOGP) : 0.12
Log Po/w (MLOGP) : 0.98
Log Po/w (SILICOS-IT) : 0.67
Consensus Log Po/w : 0.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.68
Solubility : 3.65 mg/ml ; 0.0207 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 4.88 mg/ml ; 0.0277 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.09
Solubility : 1.44 mg/ml ; 0.00817 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 2307-00-8 ]

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

Application In Synthesis of [ 2307-00-8 ]

* 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.

  • Upstream synthesis route of [ 2307-00-8 ]
  • Downstream synthetic route of [ 2307-00-8 ]

[ 2307-00-8 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 3676-85-5 ]
  • [ 74-88-4 ]
  • [ 2307-00-8 ]
YieldReaction ConditionsOperation in experiment
92%
Stage #1: With potassium hydroxide In N,N-dimethyl-formamide at 20℃; for 2 h;
Stage #2: at 20℃; for 18 h;
Potassiumhydroxide (0.35 g,6.17 mmol) was added to a solution of 4-aminophthalimide 10 (1.00 g, 6.17 mmol) in dimethylformamide(30 mL) and the mixture was stirred at ambient temperature for 2 h. Iodomethane (0.88 g, 6.17 mmol) wasadded and it was stirred for another 18 h at the same temperature. Water (50 mL) and ethyl acetate (50 mL)was added and the resulting phases were separated. The organic phase was washed with brine, driedover sodium sulfate and concentrated in vacuum. Purification by chromatography on silica gel (Gradient:0–100percent ethyl acetate in cyclohexane) afforded the title compound 11a as a yellow solid (1.00 g, 92percent yield):1H-NMR (DMSO-d6): δ = 7.46 (d, J = 8.24 Hz, 1H), 6.90 (d, J = 2.00 Hz, 1H), 6.77 (dd, J = 8.24 Hz, 2.00 Hz,1H), 6.42 (br. s, 2H), 2.94 (s, 3H) ppm. 13C-NMR (DMSO-d6): δ = 168.87, 168.57, 155.27, 135.10, 125.17,117.33, 116.84, 107.42, 23.83 ppm. MS (m/z): 177 [M+ H]+.
Reference: [1] Molecules, 2017, vol. 22, # 9,
  • 2
  • [ 41663-84-7 ]
  • [ 2307-00-8 ]
Reference: [1] Chemical Communications, 2017, vol. 53, # 62, p. 8751 - 8754
[2] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 3, p. 1337 - 1343
[3] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 19, p. 5722 - 5726
[4] Chemische Berichte, 1984, vol. 117, # 6, p. 2275 - 2286
[5] Bulletin of the Chemical Society of Japan, 1987, vol. 60, p. 2023 - 2030
[6] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 7, p. 2022 - 2026
  • 3
  • [ 41663-84-7 ]
  • [ 2307-00-8 ]
Reference: [1] Patent: US7759468, 2010, B1,
  • 4
  • [ 51832-31-6 ]
  • [ 2307-00-8 ]
Reference: [1] Journal of the American Chemical Society, 1908, vol. 30, p. 1143
  • 5
  • [ 89-40-7 ]
  • [ 2307-00-8 ]
Reference: [1] Chemische Berichte, 1984, vol. 117, # 6, p. 2275 - 2286
[2] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 7, p. 2022 - 2026
  • 6
  • [ 136918-14-4 ]
  • [ 2307-00-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 7, p. 2022 - 2026
  • 7
  • [ 2307-00-8 ]
  • [ 3682-14-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1995, vol. 32, # 3, p. 907 - 914
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