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[ CAS No. 443649-18-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 443649-18-1
Chemical Structure| 443649-18-1
Chemical Structure| 443649-18-1
Structure of 443649-18-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 443649-18-1 ]

CAS No. :443649-18-1 MDL No. :MFCD07368062
Formula : C6H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :RKQMHEDPXLDUJA-UHFFFAOYSA-N
M.W : 124.14 Pubchem ID :29921874
Synonyms :

Calculated chemistry of [ 443649-18-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 34.77
TPSA : 59.14 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) : -7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.66
Log Po/w (XLOGP3) : -0.71
Log Po/w (WLOGP) : 0.01
Log Po/w (MLOGP) : -0.75
Log Po/w (SILICOS-IT) : 0.49
Consensus Log Po/w : -0.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.59
Solubility : 31.9 mg/ml ; 0.257 mol/l
Class : Very soluble
Log S (Ali) : -0.06
Solubility : 109.0 mg/ml ; 0.878 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.45
Solubility : 4.39 mg/ml ; 0.0354 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 443649-18-1 ]

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 [ 443649-18-1 ]

* 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 [ 443649-18-1 ]
  • Downstream synthetic route of [ 443649-18-1 ]

[ 443649-18-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 443649-18-1 ]
  • [ 51035-70-2 ]
Reference: [1] Chemistry - A European Journal, 2002, vol. 8, # 5, p. 1218 - 1226
  • 2
  • [ 36052-25-2 ]
  • [ 443649-18-1 ]
YieldReaction ConditionsOperation in experiment
100% With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 21 h; 5-Amino-nicotinic acid methyl ester (5.7g, 30.2mmol) was dissolved in THF (150ml) and LiAIH4 (1 M in THF solution 133ml, 133mmol) added slowly at O0C. The reaction mixture was stirred at room temperature for 21 h. The reaction mixture was quenched and acidified to pH 3 using dilute HCI, and basified (pH 8) using solid Na2CO3. Solvents were removed under reduced pressure. The residue was filtered through silica gel using 20percent MeOH/DCM yielding the product 3.8g, (100percent) with LCMS purity 97percent, m/z 125 [M++H]+, by ELS
Reference: [1] Patent: WO2006/117549, 2006, A1, . Location in patent: Page/Page column 97
[2] Chemistry - A European Journal, 2002, vol. 8, # 5, p. 1218 - 1226
[3] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 17, p. 6340 - 6350
[4] Patent: WO2018/13774, 2018, A1, . Location in patent: Page/Page column 256; 257
  • 3
  • [ 17285-76-6 ]
  • [ 443649-18-1 ]
Reference: [1] Patent: WO2013/13817, 2013, A1, . Location in patent: Page/Page column 139
[2] Patent: WO2013/13815, 2013, A1, . Location in patent: Page/Page column 211
[3] Patent: US2013/29961, 2013, A1, . Location in patent: Paragraph 0802
[4] Patent: US2013/29962, 2013, A1, . Location in patent: Paragraph 1040
  • 4
  • [ 24242-19-1 ]
  • [ 443649-18-1 ]
Reference: [1] Chemistry - A European Journal, 2013, vol. 19, # 15, p. 4767 - 4775
[2] Chemistry - A European Journal, 2002, vol. 8, # 5, p. 1218 - 1226
[3] Patent: WO2013/13817, 2013, A1,
[4] Patent: WO2013/13815, 2013, A1,
[5] Patent: US2013/29961, 2013, A1,
[6] Patent: US2013/29962, 2013, A1,
[7] Patent: WO2006/117549, 2006, A1,
  • 5
  • [ 20826-04-4 ]
  • [ 443649-18-1 ]
Reference: [1] Chemistry - A European Journal, 2002, vol. 8, # 5, p. 1218 - 1226
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