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[ CAS No. 100910-66-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 100910-66-5
Chemical Structure| 100910-66-5
Chemical Structure| 100910-66-5
Structure of 100910-66-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 100910-66-5 ]

CAS No. :100910-66-5 MDL No. :MFCD08272078
Formula : C7H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :BCSGDXYJDSJMFA-UHFFFAOYSA-N
M.W : 121.14 Pubchem ID :14141158
Synonyms :

Calculated chemistry of [ 100910-66-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.59
TPSA : 29.96 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 0.68
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : 0.13
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 1.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.45
Solubility : 4.33 mg/ml ; 0.0357 mol/l
Class : Very soluble
Log S (Ali) : -0.89
Solubility : 15.7 mg/ml ; 0.13 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.31
Solubility : 0.589 mg/ml ; 0.00486 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 100910-66-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 100910-66-5 ]

* 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 [ 100910-66-5 ]
  • Downstream synthetic route of [ 100910-66-5 ]

[ 100910-66-5 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 591-22-0 ]
  • [ 42885-14-3 ]
  • [ 100910-66-5 ]
  • [ 70-57-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 29, p. 7250 - 7253
  • 2
  • [ 102074-19-1 ]
  • [ 100910-66-5 ]
YieldReaction ConditionsOperation in experiment
85% at 20℃; Step 2. 5-methyl-3-pyridinecarboxaldehyde. A mixture of 5-methyl-3-pyridinemethanol (106 mg, 0.86 mmol) and activated MnO2 (376 mg) in methylenechloride (10 mL) was stirred at room temperature overnight. The black solid of MnO2 was removed by filtration. The filtrate was concentrated in vacuo to yield the title compound as an oil (100 mg, 85percent). 1H NMR (CDCl3): 10.10 (s, 1H), 8.89 (s, 1H), 8.68 (s, 1H), 7.98 (s, 1H), 2.45 (s, 3H)
Reference: [1] Patent: EP1230232, 2004, B1, . Location in patent: Page 40
[2] Journal of Medicinal Chemistry, 2004, vol. 47, # 25, p. 6299 - 6310
[3] Journal of Organic Chemistry, 1988, vol. 53, # 15, p. 3513 - 3521
[4] Patent: WO2016/185423, 2016, A1, . Location in patent: Page/Page column 74
  • 3
  • [ 342602-12-4 ]
  • [ 100910-66-5 ]
YieldReaction ConditionsOperation in experiment
99% With lithium aluminium tetrahydride In tetrahydrofuran at -78℃; for 0.5 h; To a solution of N-methoxy-N,5-dimethylnicotinamide (3.0 g, 16.65 mmol) in THF (50 mL) was added LAH (0.76 g, 19.98 mmol) at -78 °C, and the resulting mixture was stirred at -78 °C for 30 mins. TLC showed the reaction was completed. The reaction was quenched with sat.NH4C1 (100 mL), and the mixture was extracted with EtOAc (100 mL x2). The combined organic layers were washed with brine (200 mL), dried over Na2SO4, filtered and concentrated to give the desired 5-methylnicotinaldehyde (2.0 g, yield: 99percent) as yellow oil.‘HNMR (400 MHz, CDC13): = 10.10 (s, 1H), 8.89 (s, 1H), 8.68 (s, 1H), 7.97 (s, 1H), 2.57 (s, 3H).
Reference: [1] Patent: WO2016/123392, 2016, A2, . Location in patent: Paragraph 00588
  • 4
  • [ 29681-45-6 ]
  • [ 100910-66-5 ]
Reference: [1] Biochemistry, 2010, vol. 49, # 49, p. 10421 - 10439
[2] Journal of Medicinal Chemistry, 2004, vol. 47, # 25, p. 6299 - 6310
[3] Journal of Organic Chemistry, 1988, vol. 53, # 15, p. 3513 - 3521
[4] Patent: WO2016/185423, 2016, A1,
  • 5
  • [ 113118-75-5 ]
  • [ 100910-66-5 ]
Reference: [1] Heterocycles, 1987, vol. 26, # 8, p. 2159 - 2164
  • 6
  • [ 3222-49-9 ]
  • [ 100910-66-5 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 15, p. 3513 - 3521
[2] Biochemistry, 2010, vol. 49, # 49, p. 10421 - 10439
[3] Patent: WO2016/123392, 2016, A2,
  • 7
  • [ 591-22-0 ]
  • [ 100910-66-5 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 15, p. 3513 - 3521
  • 8
  • [ 591-22-0 ]
  • [ 42885-14-3 ]
  • [ 100910-66-5 ]
  • [ 70-57-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 29, p. 7250 - 7253
  • 9
  • [ 108-99-6 ]
  • [ 100910-66-5 ]
Reference: [1] Heterocycles, 1987, vol. 26, # 8, p. 2159 - 2164
  • 10
  • [ 113118-69-7 ]
  • [ 100910-66-5 ]
Reference: [1] Heterocycles, 1987, vol. 26, # 8, p. 2159 - 2164
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