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[ CAS No. 1431412-19-9 ] {[proInfo.proName]}

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Chemical Structure| 1431412-19-9
Chemical Structure| 1431412-19-9
Structure of 1431412-19-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1431412-19-9 ]

CAS No. :1431412-19-9 MDL No. :MFCD24386867
Formula : C8H6N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :BFINEDABYOVUMR-UHFFFAOYSA-N
M.W : 194.14 Pubchem ID :90389257
Synonyms :

Calculated chemistry of [ 1431412-19-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.26
TPSA : 85.45 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) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 0.93
Log Po/w (MLOGP) : -0.38
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 0.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 2.29 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (Ali) : -2.24
Solubility : 1.12 mg/ml ; 0.00578 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.05
Solubility : 1.74 mg/ml ; 0.00897 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 1431412-19-9 ]

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 [ 1431412-19-9 ]

* 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 [ 1431412-19-9 ]
  • Downstream synthetic route of [ 1431412-19-9 ]

[ 1431412-19-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 124-38-9 ]
  • [ 1431412-17-7 ]
  • [ 1431412-19-9 ]
YieldReaction ConditionsOperation in experiment
80%
Stage #1: With 2,2,6,6-tetramethyl-piperidine; n-butyllithium In tetrahydrofuran; hexane at -40℃; for 0.5 h;
To a solution of 4-methoxyfuro[3,2-d]pyrimidine (Compound 82; 0.300 g, 2.0 mmol) in THF, at -40 °C, was added 2.5M n-BuLi in hexane (1.2 mL, 3 mmol) dropwise. The reaction was stirred at -40 °C for 30 mm and added into dry CO2 in ether. The reaction mixture was poured into water, with stirring, and the aqueous layer was separated. The aqueous layer was washed with ether. The combined organic layers were extracted withwater. The combined aqueous layers were acidified with conc. HC1 and extracted with ethyl acetate. The ethyl acetate layers were dried, filtered and concentrated in vacuo to afford 4-methoxyfuro[3,2-d]pyrimidine-6-carboxylic acid as a yellow solid (Compound 83; 0.29 1 g, 80percent). MS (ESI) calcd for C8H6N204: 194.03.
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 9, p. 3666 - 3679
[2] Patent: WO2014/138562, 2014, A1, . Location in patent: Page/Page column 87
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