Home Cart 0 Sign in  

[ CAS No. 669050-69-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 669050-69-5
Chemical Structure| 669050-69-5
Structure of 669050-69-5 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 669050-69-5 ]

Related Doc. of [ 669050-69-5 ]

Alternatived Products of [ 669050-69-5 ]
Product Citations

Product Details of [ 669050-69-5 ]

CAS No. :669050-69-5 MDL No. :MFCD06738282
Formula : C8H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :JTWYTTXTJFDYAG-UHFFFAOYSA-N
M.W : 146.15 Pubchem ID :18538368
Synonyms :

Calculated chemistry of [ 669050-69-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.48
TPSA : 45.75 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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.58
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.652 mg/ml ; 0.00446 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 0.793 mg/ml ; 0.00542 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.213 mg/ml ; 0.00146 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.16

Safety of [ 669050-69-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 669050-69-5 ]

* 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 [ 669050-69-5 ]

[ 669050-69-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 5654-97-7 ]
  • [ 669050-69-5 ]
  • [ 1168721-71-8 ]
YieldReaction ConditionsOperation in experiment
71% With piperidine; In methanol; for 2h;Reflux; To a mixture of lH-pyrrolo[2,3-b]pyridin-2(3H)-one (26.8 mg, 0.2 mmol) and lH-indazole-6-carbaldehyde (29.2 mg, 0.2 mmol) in MeOH (2 mL) was added 1 drop of piperidine via syringe needle. The resulting mixture was refluxed for 2 h (oil temp. 70 0C) and then cooled to rt. The resulting precipitate was collected by suction filtration to give the title compound as a yellow solid (37 mg, 71%). 1H NMR (400 MHz, DMSO-d6) delta 13.31 (s, IH, NH), 11.25 (s, IH, NH), 8.16 (s, IH), 8.10 (d, J = 5.2 Hz, IH), 7.93-7.87 (m, 4H), 7.44 (d, J = 8.8 Hz, IH), 6.90 (dd, J = 7.6 Hz, 5.6 Hz, IH); MS ESI 263.0 [M + H]+, calcd for [C15H10N4O + H]+ 263.1.
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 669050-69-5 ]

Aldehydes

Chemical Structure| 253801-04-6

[ 253801-04-6 ]

1H-Indazole-5-carbaldehyde

Similarity: 1.00

Chemical Structure| 669050-70-8

[ 669050-70-8 ]

1H-Indazole-4-carbaldehyde

Similarity: 0.95

Chemical Structure| 312746-72-8

[ 312746-72-8 ]

1H-Indazole-7-carbaldehyde

Similarity: 0.92

Chemical Structure| 5235-10-9

[ 5235-10-9 ]

1H-Indazole-3-carbaldehyde

Similarity: 0.81

Chemical Structure| 99662-34-7

[ 99662-34-7 ]

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

Similarity: 0.79

Related Parent Nucleus of
[ 669050-69-5 ]

Indazoles

Chemical Structure| 253801-04-6

[ 253801-04-6 ]

1H-Indazole-5-carbaldehyde

Similarity: 1.00

Chemical Structure| 669050-70-8

[ 669050-70-8 ]

1H-Indazole-4-carbaldehyde

Similarity: 0.95

Chemical Structure| 312746-72-8

[ 312746-72-8 ]

1H-Indazole-7-carbaldehyde

Similarity: 0.92

Chemical Structure| 271-44-3

[ 271-44-3 ]

1H-Indazole

Similarity: 0.85

Chemical Structure| 704-91-6

[ 704-91-6 ]

1H-Indazole-6-carboxylic acid

Similarity: 0.84

; ;