Home Cart 0 Sign in  
X

[ CAS No. 307951-52-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 307951-52-6
Chemical Structure| 307951-52-6
Chemical Structure| 307951-52-6
Structure of 307951-52-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 307951-52-6 ]

Related Doc. of [ 307951-52-6 ]

Alternatived Products of [ 307951-52-6 ]

Product Details of [ 307951-52-6 ]

CAS No. :307951-52-6 MDL No. :MFCD12924602
Formula : C9H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :PQELQYPFADZNAP-UHFFFAOYSA-N
M.W :162.19 Pubchem ID :11788467
Synonyms :

Calculated chemistry of [ 307951-52-6 ]

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 : 47.55
TPSA : 37.91 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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 1.68
Log Po/w (WLOGP) : 1.88
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 1.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.656 mg/ml ; 0.00405 mol/l
Class : Soluble
Log S (Ali) : -2.09
Solubility : 1.32 mg/ml ; 0.00812 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.0624 mg/ml ; 0.000385 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 307951-52-6 ]

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

Application In Synthesis of [ 307951-52-6 ]

* 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 [ 307951-52-6 ]
  • Downstream synthetic route of [ 307951-52-6 ]

[ 307951-52-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 290332-99-9 ]
  • [ 307951-52-6 ]
YieldReaction ConditionsOperation in experiment
83% With hydrogenchloride; hydrogen In methanol; water for 36 h; 4-Methoxy-2-methyl-1H-pyrrolo[2,3-b]pyridine 5.
A suspension of (4-methoxy-1 H- pyrrolo[2,3-b]pyridin-2-yl)methanol 4 (0.90 g, 5.05 mmol) and Pd(OH)2 (100 mg) in methanol containing 4N aq. HCI solution (10 mL) was hydrogenated under hydrogen pressure (50 psi) for 36 h. The acidic mixture was quenched with 1 N NaOH solution. Filtration through celite, concentration and purification on silica gel column using 5percent methanol in CH2CI2 to gave 5 as pale yellow syrup. Yield: 0.68 g, 83percent; ESI MS: m/z 163.01 (M+1).
83%
Stage #1: With hydrogenchloride; hydrogen In methanol; water for 36 h;
Stage #2: With sodium hydroxide In methanol; water
[00570] 4-Methoxy-2-methyMH-pyrrolo[2,3-b]pyιdine 5. A suspension of (4- methoxy-1H-pyrrolo[2,3-ib]pyridin-2-yl)methanol 4 (0.90 g, 5.05 mmol) and Pd(OH)2 (100 mg) in methanol containing 4N aq. HCI solution (10 mL) was hydrogenated under hydrogen pressure (50 psi) for 36 h. The acidic mixture was quenched with 1 N NaOH solution. Filtration through celite, concentration and purification on silica gel column using 5percent methanol in CH2CI2 to gave 5 as pale yellow syrup. Yield: 0.68 g, 83percent; ESI MS: m/z 163.01 (M+1).
83%
Stage #1: With hydrogenchloride; hydrogen In methanol; water for 36 h;
Stage #2: With sodium hydroxide In methanol; water
A suspension of (4-methoxy-1H-pyrrolo[2,3-b]pyridin-2-yl)methanol 4 (0.90 g, 5.05 mmol) and Pd(OH)2 (100 mg) in methanol containing 4N aq. HCl solution (10 mL) was hydrogenated under hydrogen pressure (50 psi) for 36 h. The acidic mixture was quenched with 1N NaOH solution. Filtration through celite, concentration and purification on silica gel column using 5percent methanol in CH2Cl2 to gave 5 as pale yellow syrup. Yield: 0.68 g, 83percent; ESI MS: m/z 163.01 (M+1).
Reference: [1] Patent: WO2007/56184, 2007, A2, . Location in patent: Page/Page column 83
[2] Patent: WO2007/56279, 2007, A2, . Location in patent: Page/Page column 226; 227
[3] Patent: US2007/135385, 2007, A1, . Location in patent: Page/Page column 120-121
  • 2
  • [ 1085278-87-0 ]
  • [ 307951-52-6 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 25, p. 4073 - 4077
[2] European Journal of Organic Chemistry, 2010, # 29, p. 5607 - 5618
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 307951-52-6 ]

Ethers

Chemical Structure| 122379-63-9

[ 122379-63-9 ]

4-Methoxy-7-azaindole

Similarity: 0.93

Chemical Structure| 183208-36-8

[ 183208-36-8 ]

5-Methoxy-7-azaindole

Similarity: 0.81

Chemical Structure| 896722-53-5

[ 896722-53-5 ]

6-Methoxy-1H-pyrrolo[2,3-b]pyridine

Similarity: 0.76

Chemical Structure| 40608-76-2

[ 40608-76-2 ]

2-Benzyl-5-methoxy-1H-benzo[d]imidazole

Similarity: 0.75

Chemical Structure| 1053655-76-7

[ 1053655-76-7 ]

3-Bromo-5-methoxy-1H-pyrrolo[2,3-b]pyridine

Similarity: 0.71

Related Parent Nucleus of
[ 307951-52-6 ]

Other Aromatic Heterocycles

Chemical Structure| 122379-63-9

[ 122379-63-9 ]

4-Methoxy-7-azaindole

Similarity: 0.93

Chemical Structure| 74420-02-3

[ 74420-02-3 ]

4-Hydroxy-7-azaindole

Similarity: 0.89

Chemical Structure| 183208-36-8

[ 183208-36-8 ]

5-Methoxy-7-azaindole

Similarity: 0.81

Chemical Structure| 23612-48-8

[ 23612-48-8 ]

2-Methyl-1H-pyrrolo[2,3-b]pyridine

Similarity: 0.79

Chemical Structure| 849067-97-6

[ 849067-97-6 ]

(1H-Pyrrolo[2,3-b]pyridin-5-yl)methanol

Similarity: 0.77