Home Cart 0 Sign in  
X

[ CAS No. 129912-22-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 129912-22-7
Chemical Structure| 129912-22-7
Chemical Structure| 129912-22-7
Structure of 129912-22-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 129912-22-7 ]

Related Doc. of [ 129912-22-7 ]

Alternatived Products of [ 129912-22-7 ]

Product Details of [ 129912-22-7 ]

CAS No. :129912-22-7 MDL No. :MFCD09258863
Formula : C9H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NBYAZKTYJOAYDZ-UHFFFAOYSA-N
M.W : 176.17 Pubchem ID :20072829
Synonyms :

Calculated chemistry of [ 129912-22-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.12
TPSA : 54.6 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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 0.63
Log Po/w (SILICOS-IT) : 0.74
Consensus Log Po/w : 1.16

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.635 mg/ml ; 0.0036 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.623 mg/ml ; 0.00354 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.84
Solubility : 2.52 mg/ml ; 0.0143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 129912-22-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 129912-22-7 ]

* 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 [ 129912-22-7 ]

[ 129912-22-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 36052-24-1 ]
  • [ 129912-28-3 ]
  • [ 78-95-5 ]
  • [ 129912-22-7 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide In ethanol; water 13 PREPARATION 13 PREPARATION 13 A mixture of methyl 6-aminonicotinate (510 mg), chloroacetone (620 mg) and ethanol (10 ml) was refluxed for 10 hours. After the solvent was removed, ethanol (5 ml) and water (5 ml) was added to the residue. To the solution containing methyl 2-methylimidazo[1,2-a]pyridine-6-carboxylate was added sodium hydroxide (536 mg) and the mixture was stirred for 1 hour at ambient temperature. Ethanol was evaporated and the resulting crystal was collected. A suspension of the obtained crystal in water (3 ml) was adjusted to pH 3.5 with hydrochloric acid, and the residual crystal was collected and dried to give 2-methylimidazo[1,2-a]pyridine-6-carboxylic acid (0.42 g). mp: 147°-151° C. (dec.) NMR (DMSO-d6, δ): 2.47 (3H, s), 7.7-8.2 (3H, m), 9.47 (1H, s)
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 129912-22-7 ]

Carboxylic Acids

Chemical Structure| 1248692-31-0

[ 1248692-31-0 ]

3-Methylimidazo[1,2-a]pyridine-6-carboxylic acid

Similarity: 0.98

Chemical Structure| 133427-10-8

[ 133427-10-8 ]

2-Methylimidazo[1,2-a]pyridine-8-carboxylic acid

Similarity: 0.98

Chemical Structure| 1175928-10-5

[ 1175928-10-5 ]

2-Methylimidazo[1,2-a]pyridine-7-carboxylic acid

Similarity: 0.93

Chemical Structure| 834869-06-6

[ 834869-06-6 ]

3-(Hydroxymethyl)imidazo[1,2-a]pyridine-8-carboxylic acid

Similarity: 0.92

Chemical Structure| 1365964-78-8

[ 1365964-78-8 ]

2-Methylimidazo[1,2-a]pyridine-7-carboxylic acid hydrochloride

Similarity: 0.91

Related Parent Nucleus of
[ 129912-22-7 ]

Other Aromatic Heterocycles

Chemical Structure| 1248692-31-0

[ 1248692-31-0 ]

3-Methylimidazo[1,2-a]pyridine-6-carboxylic acid

Similarity: 0.98

Chemical Structure| 133427-10-8

[ 133427-10-8 ]

2-Methylimidazo[1,2-a]pyridine-8-carboxylic acid

Similarity: 0.98

Chemical Structure| 1175928-10-5

[ 1175928-10-5 ]

2-Methylimidazo[1,2-a]pyridine-7-carboxylic acid

Similarity: 0.93

Chemical Structure| 129912-28-3

[ 129912-28-3 ]

Methyl 2-methylimidazo[1,2-a]pyridine-6-carboxylate

Similarity: 0.92

Chemical Structure| 834869-06-6

[ 834869-06-6 ]

3-(Hydroxymethyl)imidazo[1,2-a]pyridine-8-carboxylic acid

Similarity: 0.92