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. : | 1244949-72-1 | MDL No. : | MFCD16660188 |
Formula : | C9H11Cl2N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ORNKYVWJTKTHRG-UHFFFAOYSA-N |
M.W : | 264.11 | Pubchem ID : | 45480463 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.44 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 62.3 |
TPSA : | 64.11 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.77 cm/s |
Log Po/w (iLOGP) : | 2.37 |
Log Po/w (XLOGP3) : | 3.02 |
Log Po/w (WLOGP) : | 2.94 |
Log Po/w (MLOGP) : | 1.65 |
Log Po/w (SILICOS-IT) : | 1.95 |
Consensus Log Po/w : | 2.39 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.39 |
Solubility : | 0.107 mg/ml ; 0.000404 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.03 |
Solubility : | 0.0246 mg/ml ; 0.000093 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.84 |
Solubility : | 0.0384 mg/ml ; 0.000145 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.39 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P270-P301+P312-P330 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
With dmap; In dichloromethane; at 20℃; for 24h; | Step 1: To a solution of 2,6-dichloropyrimidin-4-amine (1 g, 6.098 mmol) and 4-dimethylaminopyridine (149 mg, 1.220 mmol) in CH2C12 (12 mL) was added ditert-butyl dicarbonate (2.66 g, 12.196 mmol). After stuffing at ft for 24 h, the reaction mixture was concentrated and the residue was diluted with EtOAc, washed with water and dried over Na2SO4. The organic layer was concentrated to afford the residue which was used to the next reaction without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1.494 g | Stage #1: benzyl alcohol With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 0.5h; Stage #2: C9H11Cl2N3O2 In N,N-dimethyl-formamide; mineral oil at 0 - 20℃; for 1.16667h; | 73.1 To a mixture of NaH (330 mg, 6.744 mmol, 55% in mineral oil) in DMF (10 mL) was added dropwise benzylalcohol (0.7 mL, 6.744 mmol) at 0°C for 30 mm. A solution of the crude product (2.047 g, 5.620 mmol) in DMF (6 mL) was added dropwise to the reaction mixture at 0°C for 10 mm. After stuffing at ft for 1 h, the reaction mixture was diluted with EtOAc, washed with brine and dried over Na2SO4. The organic layer was filtered, concentrated under reduced pressure and the residue was purified by column chromatography to afford the desired product (1.494 g, 3.427 mmol) as a yellow oil.LC-MS (ESI, mlz) = 436.1 (M+H÷). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 0 °C 1.2: 1.17 h / 0 - 20 °C 2.1: sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium(0); dmap / 1,4-dioxane / 17 h / 100 - 110 °C / Sealed tube |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 0 °C 1.2: 1.17 h / 0 - 20 °C 2.1: sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium(0); dmap / 1,4-dioxane / 17 h / 100 - 110 °C / Sealed tube 3.1: palladium 10% on activated carbon; hydrogen / methanol / 5.5 h / 20 °C |
[ 849751-48-0 ]
tert-Butyl (2-chloropyrimidin-4-yl)carbamate
Similarity: 0.90
[ 221050-88-0 ]
tert-Butyl 4-(2-chloropyrimidin-4-yl)piperazine-1-carboxylate
Similarity: 0.79
[ 159603-71-1 ]
tert-Butyl (6-chloropyridin-2-yl)carbamate
Similarity: 0.76
[ 1017789-38-6 ]
tert-Butyl (4,6-dichloropyridin-2-yl)carbamate
Similarity: 0.73
[ 635698-56-5 ]
tert-Butyl 2,4-dichloro-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate
Similarity: 0.73
[ 849751-48-0 ]
tert-Butyl (2-chloropyrimidin-4-yl)carbamate
Similarity: 0.90
[ 221050-88-0 ]
tert-Butyl 4-(2-chloropyrimidin-4-yl)piperazine-1-carboxylate
Similarity: 0.79
[ 159603-71-1 ]
tert-Butyl (6-chloropyridin-2-yl)carbamate
Similarity: 0.76
[ 1017789-38-6 ]
tert-Butyl (4,6-dichloropyridin-2-yl)carbamate
Similarity: 0.73
[ 635698-56-5 ]
tert-Butyl 2,4-dichloro-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate
Similarity: 0.73
[ 849751-48-0 ]
tert-Butyl (2-chloropyrimidin-4-yl)carbamate
Similarity: 0.90
[ 159603-71-1 ]
tert-Butyl (6-chloropyridin-2-yl)carbamate
Similarity: 0.76
[ 1017789-38-6 ]
tert-Butyl (4,6-dichloropyridin-2-yl)carbamate
Similarity: 0.73
[ 1622407-12-8 ]
tert-Butyl (6-chloro-3-iodopyridin-2-yl)carbamate
Similarity: 0.68
[ 38427-94-0 ]
tert-Butyl pyridin-2-ylcarbamate
Similarity: 0.68
[ 849751-48-0 ]
tert-Butyl (2-chloropyrimidin-4-yl)carbamate
Similarity: 0.90
[ 221050-88-0 ]
tert-Butyl 4-(2-chloropyrimidin-4-yl)piperazine-1-carboxylate
Similarity: 0.79
[ 1439823-01-4 ]
tert-Butyl 4-(2,6-dichloropyrimidin-4-yl)piperidine-1-carboxylate
Similarity: 0.72
[ 221050-89-1 ]
tert-Butyl 4-(pyrimidin-4-yl)piperazine-1-carboxylate
Similarity: 0.69
[ 32998-03-1 ]
2,6-Dichloro-N-methylpyrimidin-4-amine
Similarity: 0.68