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[ CAS No. 699-98-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 699-98-9
Chemical Structure| 699-98-9
Structure of 699-98-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 699-98-9 ]

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Product Details of [ 699-98-9 ]

CAS No. :699-98-9 MDL No. :MFCD00005915
Formula : C7H3NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :MCQOWYALZVKMAR-UHFFFAOYSA-N
M.W : 149.10 Pubchem ID :69688
Synonyms :
Chemical Name :2,3-Pyridinedicarboxylicanhydride

Calculated chemistry of [ 699-98-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.98
TPSA : 56.26 ?2

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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.62
Log Po/w (XLOGP3) : 0.56
Log Po/w (WLOGP) : 0.39
Log Po/w (MLOGP) : 0.47
Log Po/w (SILICOS-IT) : 1.37
Consensus Log Po/w : 0.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.52
Solubility : 4.49 mg/ml ; 0.0301 mol/l
Class : Very soluble
Log S (Ali) : -1.31
Solubility : 7.24 mg/ml ; 0.0486 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.07
Solubility : 1.26 mg/ml ; 0.00843 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 699-98-9 ]

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 [ 699-98-9 ]

* 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.

  • Downstream synthetic route of [ 699-98-9 ]

[ 699-98-9 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 13781-53-8 ]
  • [ 699-98-9 ]
  • (5-oxo-5<i>H</i>-furo[3,4-<i>b</i>]pyridin-7-ylidene)-thiophen-3-yl-acetonitrile [ No CAS ]
  • 2
  • [ 699-98-9 ]
  • [ 651-06-9 ]
  • 4-(5,7-dioxo-5,7-dihydro-pyrrolo[3,4-<i>b</i>]pyridin-6-yl)-<i>N</i>-(5-methoxy-pyrimidin-2-yl)-benzenesulfonamide [ No CAS ]
  • 3
  • [ 699-98-9 ]
  • [ 108723-79-1 ]
  • [ 500120-05-8 ]
  • 4
  • [ 98-98-6 ]
  • [ 699-98-9 ]
  • [ 40963-14-2 ]
  • [ 81334-34-1 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In sodium hydroxide; acetonitrile; EXAMPLE 1 Preparation of 2-(5-isopropyl-5-methyl-4-oxo-2-imidazolin-2-yl)nicotinic acid STR8 To a stirred suspension of 2,3-pyridinecarboxylic anhydride (30 g) in 150 mL of acetonitrile is added a solution of <strong>[40963-14-2]2-amino-2,3-dimethylbutyramide</strong> (28 g) in 140 mL of acetonitrile at 25 to 30 C. The mixture is stirred for 2 hours. The solvent is removed at 50 C. and reduced pressure. The residual gum is dissolved in 230 mL of 2.6N sodium hydroxide and heated to 80 C. for 1.5 hours. The mixture is cooled to 25 C. and acidified to a pH of 3 with 65 mL of 37% hydrochloric acid. The resulting solution is extracted with two 200 mL portions of methylene chloride. The extracts are concentrated to a residue of 33 g of the desired product, mp 160-165 C. After standing overnight, the aqueous layer deposits 3.8 g of the picolinic acid isomer, mp 155-157 C. (dec.).
  • 6
  • [ 699-98-9 ]
  • [ 912369-42-7 ]
  • 7
  • [ 699-98-9 ]
  • europioum(III) chloride [ No CAS ]
  • [ 17217-57-1 ]
  • [Eu(pyridine-2,3-dicarboxylic anhydride)3(4,4'-dimethoxy-2,2'-bipyridine)].Cl3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: A mixture of 10 mL methanolic solution of pyridine-2-carboxamide (0.3663 g, 3 mmol) and 10 mL methanolic solution of 4,4'-dimethoxy-2,2'-bipyridine (0.2162 g, 1 mmol) was stirred at room temperature for half an hour. Solution of EuCl3 was prepared by dissolving 1 mmol (0.2583 g) of EuCl3 in 10 mL of methanol and this solution was added to the ligands solution drop by drop with continuous stirring. The pH of resulting solution was maintained between 6 and 7. The reaction mixture was refluxed at 70 °C for 4 h. After refluxing for 4 h, the solution was cooled to room temperature and left as such overnight. Complex C1 was obtained as white precipitate which was filtered off, washed with methanol nd then dried under vacuum. The synthesis of complexes C2-C4 were done by adopting the same method as given above. Complex C2 was obtained from 3 mmol PCAO (0.3663 g), 1 mmol DMBP (0.2162 g) and1 mmol EuCl3 (0.2583 g), complex C3 was obtained from 3 mmol PDCA(0.4473 g), 1 mmol DMBP (0.2162 g) and 1 mmol EuCl3 (0.2583 g) and complex C4 was obtained from 3 mmol PM (0.3 mL), 1 mmol DMBP(0.2162 g) and 1 mmol EuCl3 (0.2583 g).
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