Home Cart Sign in  

[ CAS No. 13097-01-3 ] 3-Phenyl-1H-indazole

Cat. No.: A108957
Chemical Structure| 13097-01-3
Chemical Structure| 13097-01-3
Structure of 13097-01-3 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
95% 50mg $64.00 Inquiry Inquiry
95% 100mg $96.00 Inquiry Inquiry
95% 250mg $141.00 Inquiry Inquiry
95% 1g $328.00 Inquiry Inquiry
95% 5g $1168.00 Inquiry Inquiry

Search after Editing

* Storage: Sealed in dry,Room Temperature

* Shipping: Normal

Quality Control of [ 13097-01-3 ]

Related Doc. of [ 13097-01-3 ]

Alternatived Products of [ 13097-01-3 ]
Product Citations

Product Details of [ 13097-01-3 ]

CAS No. :13097-01-3 MDL No. :MFCD03233075
Formula : C13H10N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :MXBKCOLSUUYOHT-UHFFFAOYSA-N
M.W : 194.23 Pubchem ID :300385
Synonyms :

Calculated chemistry of [ 13097-01-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.53
TPSA : 28.68 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 3.21
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 2.68
Log Po/w (SILICOS-IT) : 3.6
Consensus Log Po/w : 2.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.74
Solubility : 0.0353 mg/ml ; 0.000182 mol/l
Class : Soluble
Log S (Ali) : -3.48
Solubility : 0.0637 mg/ml ; 0.000328 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.43
Solubility : 0.00072 mg/ml ; 0.00000371 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 13097-01-3 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H302-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 13097-01-3 ]

* 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 [ 13097-01-3 ]

[ 13097-01-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 78502-71-3 ]
  • [ 13097-01-3 ]
  • [ 1204771-06-1 ]
YieldReaction ConditionsOperation in experiment
Example 7; 2-{(3-phenyl-1H-indazol-1-yl)methyl}thiazole-4-carboxylic acidSodium hydride (added with 40% mineral oil, 9 mg, manufactured by Kanto Chemical Co., Inc.) was added to a solution of 3-phenyl-1H-indazole (40 mg), which had been synthesized according to the literature (T. Edward, C., et al., Tetrahedron, 1991, 47, 9599-9620), in N,N-dimethylformamide (1 mL, manufactured by Kanto Chemical Co., Inc.) under ice cooling, and the mixture was stirred for 5 minutes at the same temperature. Subsequently, ethyl 2-bromomethylthiazole-4-carboxylate (51 mg) synthesized according to the method of the literature (K. Benno, et al., Leibigs. Ann. Chem., 1981, 4, 623-632) was added thereto, and the mixture was stirred overnight at room temperature. Water (1 mL) was added to the reaction solution, and the mixture was extracted with ethyl acetate (3×2 mL), washed with brine (10 mL), and dried (MgSO4). The solvent was then evaporated. The resulting residue was purified by PTLC (hexane:ethyl acetate=2:1), to give 7.2 mg of the title compound. LC-MS: HPLC retention time 4.08 minutes, m/z 336 (M+H), condition A-1.
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 13097-01-3 ]

Aryls

Chemical Structure| 1175793-77-7

[ 1175793-77-7 ]

3-(m-Tolyl)-1H-indazol-5-amine

Similarity: 1.00

Chemical Structure| 1145-01-3

[ 1145-01-3 ]

3,5-Diphenyl-1H-pyrazole

Similarity: 0.88

Chemical Structure| 114474-28-1

[ 114474-28-1 ]

4-(1H-Pyrazol-4-yl)aniline

Similarity: 0.84

Chemical Structure| 13788-84-6

[ 13788-84-6 ]

3-Methyl-4-phenyl-1H-pyrazole

Similarity: 0.84

Chemical Structure| 57639-16-4

[ 57639-16-4 ]

5-Bromo-3-phenyl-1H-indazole

Similarity: 0.83

Related Parent Nucleus of
[ 13097-01-3 ]

Indazoles

Chemical Structure| 1175793-77-7

[ 1175793-77-7 ]

3-(m-Tolyl)-1H-indazol-5-amine

Similarity: 1.00

Chemical Structure| 90764-90-2

[ 90764-90-2 ]

5-Amino-3-methyl-1H-indazole

Similarity: 0.96

Chemical Structure| 79173-62-9

[ 79173-62-9 ]

3-Methyl-1H-indazol-6-amine

Similarity: 0.95

Chemical Structure| 101257-89-0

[ 101257-89-0 ]

4-Methyl-1H-indazol-5-amine

Similarity: 0.87

Chemical Structure| 3176-63-4

[ 3176-63-4 ]

4-Methyl-1H-indazole

Similarity: 0.87

; ;