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[ CAS No. 872602-74-9 ] {[proInfo.proName]}

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Chemical Structure| 872602-74-9
Chemical Structure| 872602-74-9
Structure of 872602-74-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 872602-74-9 ]

CAS No. :872602-74-9 MDL No. :MFCD10574696
Formula : C7H4N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NDFGHOYJWGPBEH-UHFFFAOYSA-N
M.W :148.12 Pubchem ID :21253039
Synonyms :

Calculated chemistry of [ 872602-74-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.91
TPSA : 73.98 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) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.68
Log Po/w (XLOGP3) : 0.59
Log Po/w (WLOGP) : 0.65
Log Po/w (MLOGP) : -1.72
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : 0.18

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.47
Solubility : 5.05 mg/ml ; 0.0341 mol/l
Class : Very soluble
Log S (Ali) : -1.72
Solubility : 2.84 mg/ml ; 0.0192 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.46
Solubility : 5.09 mg/ml ; 0.0344 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 872602-74-9 ]

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 [ 872602-74-9 ]

* 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 [ 872602-74-9 ]
  • Downstream synthetic route of [ 872602-74-9 ]

[ 872602-74-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 97310-93-5 ]
  • [ 872602-74-9 ]
YieldReaction ConditionsOperation in experiment
63% for 2 h; Heating / reflux 6-Carbamoyl-pyridine-2-carboxylic acid (compound G1) (500 mg, 3 mmol) and phosphorusoxychloride (POCIa) (15 mL) are heated to reflux temperature for 2 h. The mixture is worked up in theusual manner and the crude product is further used without any purification.Yield: 280 mg (63 percent) mp: 180-181 °C
56% for 4 h; Reflux 6-Carbamoylpicolinic acid (1.0 g, 6.0 mmol) was taken in phosphorus oxychloride (20 mL) and heated to reflux for 4 h.
Excess POCl3 was removed under reduced pressure and the residue was quenched with ice water.
The organic product was extracted with EtOAc and the solvent was removed under reduced pressure to afford 6-cyanopicolinic acid (500 mg, yield 56percent), which was carried through without further purification. 1H NMR (300 MHz, DMSO-d6) δ 8.31 - 8.28 (m, 2H), 8.26 - 8.21 (m, 1 H). MS (ESI) m/z: Calculated for C7H4N2O2: 148.03; found: 147.2 (M-H)-.
Reference: [1] Patent: WO2006/589, 2006, A1, . Location in patent: Page/Page column 57-58
[2] Patent: EP2533783, 2015, B1, . Location in patent: Paragraph 0451-0452
  • 2
  • [ 50501-38-7 ]
  • [ 872602-74-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 6, p. 1670 - 1674
  • 3
  • [ 499-83-2 ]
  • [ 872602-74-9 ]
Reference: [1] Patent: EP2533783, 2015, B1,
  • 4
  • [ 125686-90-0 ]
  • [ 872602-74-9 ]
Reference: [1] Patent: EP2533783, 2015, B1,
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