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[ CAS No. 16042-25-4 ] {[proInfo.proName]}

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Chemical Structure| 16042-25-4
Chemical Structure| 16042-25-4
Structure of 16042-25-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 16042-25-4 ]

CAS No. :16042-25-4 MDL No. :MFCD00270816
Formula : C4H4N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KYWMCFOWDYFYLV-UHFFFAOYSA-N
M.W : 112.09 Pubchem ID :574321
Synonyms :
Chemical Name :2-Imidazolecarboxylic acid

Calculated chemistry of [ 16042-25-4 ]      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 : 2.0
Molar Refractivity : 25.55
TPSA : 65.98 ?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) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.06
Log Po/w (XLOGP3) : -0.08
Log Po/w (WLOGP) : 0.11
Log Po/w (MLOGP) : -1.21
Log Po/w (SILICOS-IT) : 0.44
Consensus Log Po/w : -0.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.88
Solubility : 14.7 mg/ml ; 0.132 mol/l
Class : Very soluble
Log S (Ali) : -0.85
Solubility : 15.7 mg/ml ; 0.14 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.55
Solubility : 31.7 mg/ml ; 0.282 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 16042-25-4 ]

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 [ 16042-25-4 ]

* 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 [ 16042-25-4 ]

[ 16042-25-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 33543-78-1 ]
  • [ 16042-25-4 ]
YieldReaction ConditionsOperation in experiment
With water; lithium hydroxide; In tetrahydrofuran; for 1.5h;Reflux; PREPARATION 321 W-lmidazole-2-carboxylic acid 21.75 mL (43.5 mmol) of a 2M solution of lithium hydroxide in water were added to a solution of 1.22 g (8.71 mmol) of ethyl 1 H-imidazole-2-carboxylate (ref) in a mixture of tetrahydrofurane (20 mL) and water (20 mL). The reaction mixture was warmed up to reflux, and stirred for 1.5 hours. The reaction mixture was cooled to room temperature and the solvent was evaporated under vacuum. The crude residue (3.0 g) was used in next step without further purification.LRMS (m/z): 1 13 (M+1 )+.
With water; lithium hydroxide; In tetrahydrofuran; for 1.5h;Reflux; PREPARATION 321H-imidazole-2-carboxylic acid21.75 mL (43.5 mmol) of a 2M solution of lithium hydroxide in water were added to a solution of 1.22 g (8.71 mmol) of <strong>[33543-78-1]ethyl 1H-imidazole-2-carboxylate</strong> (ref) in a mixture of tetrahydrofurane (20 mL) and water (20 mL).The reaction mixture was warmed up to reflux, and stirred for 1.5 hours.The reaction mixture was cooled to room temperature and the solvent was evaporated under vacuum.The crude residue (3.0 g) was used in next step without further purification.LRMS (m/z): 113 (M+1)+.
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