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[ CAS No. 38076-77-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 38076-77-6
Chemical Structure| 38076-77-6
Chemical Structure| 38076-77-6
Structure of 38076-77-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 38076-77-6 ]

CAS No. :38076-77-6 MDL No. :MFCD11227183
Formula : C7H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :XPFTYBICSCXZSW-UHFFFAOYSA-N
M.W : 153.14 Pubchem ID :12387728
Synonyms :

Calculated chemistry of [ 38076-77-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.99
TPSA : 70.16 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) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.66
Log Po/w (XLOGP3) : 0.41
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : 0.2
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 0.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.39
Solubility : 6.31 mg/ml ; 0.0412 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 5.43 mg/ml ; 0.0355 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.68
Solubility : 3.22 mg/ml ; 0.021 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 38076-77-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 38076-77-6 ]

* 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 [ 38076-77-6 ]

[ 38076-77-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 22940-71-2 ]
  • [ 124-38-9 ]
  • [ 38076-77-6 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate at 220℃; Synthesis [9] In the method (a), a sample of 4.36g (0.04mole) of dried 2-hydroxypicoline was mixed thoroughly with 9g of freshly roasted and finely ground potassium carbonate and treated with anhydrous carbon dioxide at 220°C and 55-57atm for 8-9h After completing the reaction, the content of the beaker was dissolved in 50ml of water and acidified with concentrated hydrochloric acid up to pH=3. The obtained carboxylic acid crystals were recrystallized from water with addition of some active carbon.
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