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[ CAS No. 4774-34-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4774-34-9
Chemical Structure| 4774-34-9
Structure of 4774-34-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4774-34-9 ]

CAS No. :4774-34-9 MDL No. :MFCD00087111
Formula : C5H3N3O Boiling Point : -
Linear Structure Formula :- InChI Key :SVOQOFSQLVVHKQ-UHFFFAOYSA-N
M.W : 121.10 Pubchem ID :12210265
Synonyms :

Calculated chemistry of [ 4774-34-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.77
TPSA : 69.8 ?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) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.9
Log Po/w (XLOGP3) : 0.45
Log Po/w (WLOGP) : 0.05
Log Po/w (MLOGP) : -1.25
Log Po/w (SILICOS-IT) : 0.42
Consensus Log Po/w : 0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.37
Solubility : 5.19 mg/ml ; 0.0429 mol/l
Class : Very soluble
Log S (Ali) : -1.48
Solubility : 3.97 mg/ml ; 0.0328 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.12
Solubility : 9.27 mg/ml ; 0.0766 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 4774-34-9 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P280-P301+P312+P330-P305+P351+P338+P310 UN#:N/A
Hazard Statements:H302-H318 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4774-34-9 ]

* 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 [ 4774-34-9 ]

[ 4774-34-9 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 16357-68-9 ]
  • [ 17379-01-0 ]
  • [ 4774-34-9 ]
  • 4-(1,2,4,5-tetrahydro-benzo[d]azepin-3-yl)-pyrimidine-5-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
With phosphorus pentachloride; trichlorophosphate;N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; acetonitrile; EXAMPLE 76 4-(1,2,4,5-Tetrahydro-benzo[d]azepin-3-yl)-pyrimidine-5-carbonitrile In analogy to the procedure described in example 4 the 4-chloro-pyrimidine-5-carbonitrile (prepared from <strong>[4774-34-9]4-hydroxy-5-pyrimidine-carbonitrile</strong> and phosphorus oxychloride, phosphorus pentachloride and N-ethyl-N,N-diisopropylamine in acetonitril at reflux) was treated with 2,3,4,5-tetrahydro-1H-benzo[d]azepine hydrochloride [J. Heterocycl. Chem. (1971), 8(5), 779-83] in N,N-dimethylformamide in the presence of N-ethyl-N,N-diisopropylamine at room temperature to yield the 4-(1,2,4,5-tetrahydro-benzo[d]azepin-3-yl)-pyrimidine-5-carbonitrile as off white solid; MS: [M+H]+=251; m.p. 148-150 C.
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