Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 136927-63-4 | MDL No. : | MFCD09834911 |
Formula : | C7H6N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LFASPBCAVCUZES-UHFFFAOYSA-N |
M.W : | 134.14 | Pubchem ID : | 15662088 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 38.02 |
TPSA : | 37.27 Ų |
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) : | -7.01 cm/s |
Log Po/w (iLOGP) : | 1.34 |
Log Po/w (XLOGP3) : | 0.15 |
Log Po/w (WLOGP) : | 0.63 |
Log Po/w (MLOGP) : | 0.16 |
Log Po/w (SILICOS-IT) : | 1.13 |
Consensus Log Po/w : | 0.68 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.43 |
Solubility : | 4.96 mg/ml ; 0.037 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.49 |
Solubility : | 43.5 mg/ml ; 0.324 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.96 |
Solubility : | 1.47 mg/ml ; 0.011 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.8 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302-H317 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45% | Stage #1: at 20℃; for 16 h; Stage #2: With sodium hydrogencarbonate In water at 0℃; |
l-Choroρyrrolo[l,2-α]pyrazine was prepared by chlorination of pyrrolo-pyrazinone 22 with phosphorus oxychloride.Pyrrolo-pyrazinone 22 (2.14g, 16.0 mmol) in phosphorous oxychloride (20 mL) was stirred at room temperature for 16 h. After this period, the mixture was quenched with ice and neutralized with NaHCO3. The aqueous phase was thoroughly extracted with CH2Cl2. The combined organic extracts were washed with brine, dried over anhydrous Na2SO4, and concentrated under reduced pressure. The residue was purified by silica gel chromatography with 10percent EtOAc/hexanes to give 23 (1.1 g, 45percent).1H NMR (500 MHz, CDCl3, δ): 7.62 (d, J= 4.5 Hz, IH), 7.34 (dd, J= 2.5, 1.5 Hz, IH), 7.12 (d, J= 4.5 Hz, IH), 6.74-6.71 (m, 2H). 13C NMR (125 MHz, CDCl3, δ): 154.4, 126.0, 125.6, 118.3, 117.4, 115.6, 105.2. LRMS (ES) calcd for C7H6ClN2 [M+lf 153, found 153.2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With sodium hydrogencarbonate; trichlorophosphate In acetone | PREPARATION 20 1-chloropyrrolo[1,2-a]pyrazine (A compound of formula (BB)) To pyrrolo[1,2-a]pyrazin-1(2H)-one (0.35 g, 2.61 mmol) was added phosphorous oxychloride (4.0 g, 26.1 mmol). The reaction mixture was agitated for approximately 16 hours. The reaction mixture was then made alkaline by the addition of sodium bicarbonate. The reaction mixture was then extracted with hexane, washed with a saturated sodium bicarbonate solution, dried over MgSO4 and evaporated. The product was purified by recrystallization in hexane and cooled with a mixture of dry ice and acetone to give the title compound, 1-chloropyrrolo[1,2-a]pyrazine (71percent), m.p. 56°-57° C. |
[ 1523570-95-7 ]
3-Amino-1-methylpyridin-2(1H)-one hydrochloride
Similarity: 0.81
[ 1243415-14-6 ]
4-Methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one
Similarity: 0.79
[ 262368-30-9 ]
N-(4-Aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
Similarity: 0.76
[ 1243415-14-6 ]
4-Methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one
Similarity: 0.79
[ 17322-91-7 ]
1H-Pyrrolo[3,2-b]pyridin-5(4H)-one
Similarity: 0.72
[ 46155-89-9 ]
1,3-Dimethyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
Similarity: 0.70
[ 65996-50-1 ]
1H-Pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
Similarity: 0.69
[ 919278-72-1 ]
5-Methyl-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
Similarity: 0.66