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[ CAS No. 669070-64-8 ] {[proInfo.proName]}

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Chemical Structure| 669070-64-8
Chemical Structure| 669070-64-8
Structure of 669070-64-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 669070-64-8 ]

CAS No. :669070-64-8 MDL No. :MFCD06245483
Formula : C13H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HCHZJVIOJPDFKA-UHFFFAOYSA-N
M.W : 239.23 Pubchem ID :513895
Synonyms :

Calculated chemistry of [ 669070-64-8 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 66.28
TPSA : 78.87 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : 2.32
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.345 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.295 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.44
Solubility : 0.00877 mg/ml ; 0.0000366 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 669070-64-8 ]

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

Application In Synthesis of [ 669070-64-8 ]

* 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 [ 669070-64-8 ]
  • Downstream synthetic route of [ 669070-64-8 ]

[ 669070-64-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1121-60-4 ]
  • [ 619-05-6 ]
  • [ 669070-64-8 ]
YieldReaction ConditionsOperation in experiment
47% With copper(II) acetate monohydrate In ethanol; water at 100℃; for 2 h; To a mixture of 3,4-diaminobenzoic acid (0.6 g, 3.94 mmol, 1 equiv) in EtOH (6 mL) andsolution of cooper acetate monohydrate (0.86 g, 4.33 mmol, 1.1 equiv) in water (10 mL),2-pyridine carboxaldehyde (0.42 mL, 4.33 mmol, 1.1 equiv) was added. The resultingmixture was stirred for 2h at 100°C. Black precipitate was filtered off and dispersed inEtOH (4 mL). Then, Na2SxH2O (1 .7 g) was added and the mixture was stirred for 30mmat 100°C. The obtained solid was filtered off from hot solution and washed with hot wateron the filter. The filtrate was acidified with HOI (pH2) and then the resulted mixture washeating at 80°C till the removing of H25. The cooled mixture was filtered off, concentratedand recrystallized from EtOH. The obtained dihydrochloride product was mixed with an equivalent quantity of KOH in ethanol. The solid was filtered off and the filtrate was concentrated to give (8) (0.447 g, 47percent) as a brown solid
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 13, p. 3289 - 3298
[2] Patent: WO2018/50771, 2018, A1, . Location in patent: Page/Page column 25; 26
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