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[ CAS No. 3034-38-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3034-38-6
Chemical Structure| 3034-38-6
Structure of 3034-38-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3034-38-6 ]

CAS No. :3034-38-6 MDL No. :MFCD00005196
Formula : C3H3N3O2 Boiling Point : -
Linear Structure Formula :C3H3N2(NO2) InChI Key :VYDWQPKRHOGLPA-UHFFFAOYSA-N
M.W : 113.07 Pubchem ID :18208
Synonyms :

Calculated chemistry of [ 3034-38-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 27.41
TPSA : 74.5 ?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) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.05
Log Po/w (XLOGP3) : 0.22
Log Po/w (WLOGP) : 0.32
Log Po/w (MLOGP) : -0.4
Log Po/w (SILICOS-IT) : -0.86
Consensus Log Po/w : -0.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.08
Solubility : 9.49 mg/ml ; 0.0839 mol/l
Class : Very soluble
Log S (Ali) : -1.34
Solubility : 5.12 mg/ml ; 0.0453 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.56
Solubility : 31.2 mg/ml ; 0.276 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 3034-38-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P270-P264-P280-P337+P313-P301+P312+P330 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3034-38-6 ]

* 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 [ 3034-38-6 ]

[ 3034-38-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 3034-38-6 ]
  • [ 91229-86-6 ]
  • 1,1-dimethylethyl S-2-(1,1-dimethylethoxycarbonylamino)-5-(4-nitroimidazol-1-yl)pentanoate [ No CAS ]
  • 2
  • [ 63930-59-6 ]
  • [ 3034-38-6 ]
  • [ 716316-22-2 ]
  • 3
  • [ 3034-38-6 ]
  • [ 182438-98-8 ]
  • [ 194219-36-8 ]
YieldReaction ConditionsOperation in experiment
91% With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 50℃; for 6h; A mixture of Part A (1.55 g, 3.64 mmol), 4-nitroimidazole (452 mg, 4.00 mmol), and anhydrous potassium carbonate (552 mg, 4.00 mmol) in DMF (5 mL) was heated at 50C under argon for 6 h, cooled to RT, and the solvent was removed in vacuo. The yellow residue was partitioned between EtOAc (50 mL) and water (10 mL). The aqueous layer was extracted with EtOAc (3 mL). The combined organic extracts were washed with water (3 x 10 mL) and brine (20 mL), then dried over Na2SO4. Evaporation gave 1.77 g of a foamy gum, which was purified by flash chromatography on silica gel (120 g) eluting with 15% EtOAc/CH2CH2 to provide title compound (1.51 g, 91%) as a white foam.
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