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[ CAS No. 138624-97-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 138624-97-2
Chemical Structure| 138624-97-2
Chemical Structure| 138624-97-2
Structure of 138624-97-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 138624-97-2 ]

CAS No. :138624-97-2 MDL No. :MFCD13191550
Formula : C10H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NECVCOZCCWXGLH-UHFFFAOYSA-N
M.W : 203.20 Pubchem ID :15707919
Synonyms :

Calculated chemistry of [ 138624-97-2 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.1
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.73
TPSA : 68.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 1.46
Log Po/w (WLOGP) : 1.02
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 0.68
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 0.878 mg/ml ; 0.00432 mol/l
Class : Soluble
Log S (Ali) : -2.49
Solubility : 0.651 mg/ml ; 0.0032 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.931 mg/ml ; 0.00458 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 138624-97-2 ]

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 [ 138624-97-2 ]

* 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 [ 138624-97-2 ]
  • Downstream synthetic route of [ 138624-97-2 ]

[ 138624-97-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1097069-39-0 ]
  • [ 138624-97-2 ]
YieldReaction ConditionsOperation in experiment
99%
Stage #1: With sodium hydroxide; water In ethanol for 16 h; Heating / reflux
Stage #2: With hydrogenchloride In water
To 1.2 g (6 mmol) of 1-benzyl-1H-[1,2,4]triazole-3-carboxylic acid ethyl ester in 10 ml of EtOH was added 1.4 ml (8 mmol) of 6 M sodium hydroxide solution. The mixture was stirred for 16 h after which time it was concentrated; then, 1 M hydrochloric acid solution was added and the resulting precipitate filtered affording 1.1 g (99percent) of the title compound. MS: 204.1 (MH+).
Reference: [1] Patent: US2009/12063, 2009, A1, . Location in patent: Page/Page column 16
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