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[ CAS No. 13676-49-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13676-49-8
Chemical Structure| 13676-49-8
Structure of 13676-49-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13676-49-8 ]

CAS No. :13676-49-8 MDL No. :MFCD13874743
Formula : C13H12N4 Boiling Point : -
Linear Structure Formula :- InChI Key :QCILMAMLEHOLRX-UHFFFAOYSA-N
M.W : 224.26 Pubchem ID :46281
Synonyms :

Calculated chemistry of [ 13676-49-8 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 3.0
Molar Refractivity : 70.34
TPSA : 80.72 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 2.41
Log Po/w (MLOGP) : 1.62
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.223 mg/ml ; 0.000996 mol/l
Class : Soluble
Log S (Ali) : -3.2
Solubility : 0.142 mg/ml ; 0.000635 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.72
Solubility : 0.00429 mg/ml ; 0.0000191 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 13676-49-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13676-49-8 ]

* 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 [ 13676-49-8 ]
  • Downstream synthetic route of [ 13676-49-8 ]

[ 13676-49-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 59403-35-9 ]
  • [ 13676-49-8 ]
YieldReaction ConditionsOperation in experiment
90.5% With 5%-palladium/activated carbon; hydrogen In acetic acid at 110℃; for 4 h; Autoclave add the obtained amide, 200 mL of acetic acid, 0.20 g of 5percent Pd/C to a 500 mL autoclave, 110 ° C, H 2 pressure 6 MPa, react for 4 h, cool the kettle, filter and recover the catalyst, under N2 atmosphere, Filtration of the filtrate at atmospheric pressure to remove 150 mLSolvent, add 100 mL of purified water, cool to 20 oC, filter to obtain 16.2 g2-(3-Aminophenyl)-5-aminobenzimidazole, HPLC purity 96.2percent, yield 90.5percent.
Reference: [1] Patent: CN107474016, 2017, A, . Location in patent: Paragraph 0019-0020
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 3, p. 711
  • 2
  • [ 121-92-6 ]
  • [ 97-02-9 ]
  • [ 13676-49-8 ]
Reference: [1] Patent: CN107474016, 2017, A,
  • 3
  • [ 134251-09-5 ]
  • [ 13676-49-8 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 3, p. 711
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