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[ CAS No. 267413-27-4 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
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3d Animation Molecule Structure of 267413-27-4
Chemical Structure| 267413-27-4
Chemical Structure| 267413-27-4
Structure of 267413-27-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 267413-27-4 ]

CAS No. :267413-27-4 MDL No. :MFCD12028599
Formula : C9H11N3 Boiling Point : -
Linear Structure Formula :- InChI Key :ILYZCZGIDUYDOI-UHFFFAOYSA-N
M.W : 161.20 Pubchem ID :23000156
Synonyms :

Calculated chemistry of [ 267413-27-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.67
TPSA : 43.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 0.43
Log Po/w (WLOGP) : 0.88
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 1.02
Consensus Log Po/w : 0.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.6
Solubility : 4.06 mg/ml ; 0.0252 mol/l
Class : Very soluble
Log S (Ali) : -0.92
Solubility : 19.5 mg/ml ; 0.121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.51
Solubility : 0.502 mg/ml ; 0.00311 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 267413-27-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3259
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 267413-27-4 ]

* 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 [ 267413-27-4 ]

[ 267413-27-4 ] Synthesis Path-Downstream   1~2

YieldReaction ConditionsOperation in experiment
Step B 5-Aminomethyl-1-methylindazole The title compound was prepared according to the method described in Example 7, Step C, 5-cyano-1-methylindazole as a starting material: 1H NMR (CDCl3) d 7.93 (s, 1H), 7.63 (s, 1H), 7.36 (s, 2H), 4.72 (s, 3H), 4.07 (s, 2H); Cl-MS: m/e=162.10 (M+1).
Step B 5-Aminomethyl-1-methylindazole The title compound was prepared according to the method described in Example 24, Step C, 5-cyano-1-methylindazole as a starting material: 1H NMR (CDCl3) δ 7.93 (s, 1H), 7.63 (s, 1H), 7.36 (s, 2H), 4.72 (s, 3H), 4.07 (s, 2H); CI-MS: m/e=162.10 (M+1).
  • 2
  • [ 267413-27-4 ]
  • 2-(3,4-difluorobenzyl)-2H-1,2,3-triazole-4-carboxylic acid [ No CAS ]
  • 2-(3,4-difluorobenzyl)-N-((1-methyl-1H-indazol-5-yl)methyl)-2H-1,2,3-triazole-4-carboxamide [ No CAS ]
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