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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 136592-00-2 | MDL No. : | MFCD11847729 |
Formula : | C7H5Cl2NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PALWQAXUGVUEIR-UHFFFAOYSA-N |
M.W : | 190.03 | Pubchem ID : | 10797730 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 44.24 |
TPSA : | 29.96 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) : | -5.95 cm/s |
Log Po/w (iLOGP) : | 1.43 |
Log Po/w (XLOGP3) : | 2.12 |
Log Po/w (WLOGP) : | 2.16 |
Log Po/w (MLOGP) : | 1.05 |
Log Po/w (SILICOS-IT) : | 2.8 |
Consensus Log Po/w : | 1.91 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.63 |
Solubility : | 0.45 mg/ml ; 0.00237 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.38 |
Solubility : | 0.792 mg/ml ; 0.00417 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.61 |
Solubility : | 0.0463 mg/ml ; 0.000244 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.64 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P264-P270-P271-P280-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501 | UN#: | 3261 |
Hazard Statements: | H302-H314 | Packing Group: | Ⅱ |
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 |
---|---|---|
97% | Stage #1: for 2.5 h; Stage #2: With diazomethyl-trimethyl-silane In dichloromethane; N,N-dimethyl-formamide for 2 h; |
Example 34 ((2S,5S)-2-{5-[4-(5-{2-[(S)-1-((8)-2-Methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-imidazol-4-yl}-pyridin-2-yl)-phenyl]-1H-imidazol-2-yl}-4-oxo-1,2,4,5,6,7-hexahydro-azepino[3,2,1-hi]indol-5-yl)-carbamic acid methyl ester A suspension of 6-chloronicotinic acid (1.58 g, 10.0 mmol) in methylene chloride (50 ml) and DMF (4 drops) was treated with oxalyl chloride (1.53 g, 12.0 mmol). Stir the reaction mixture for 2.5 h and add trimethylsilyldiazomethane (25 ml, 2.0M solution, 50.1 mmol). Stir the reaction for 2 h and pass HCl gas through the mixture for 10 min. The reaction mixture was washed with a saturated sodium bicarbonate solution, a saturated sodium chloride solution and dried over magnesium sulfate, filtered and concentrated to afford, 2-chloro-1-(6-chloropyridin-3-yl)ethanone as a light brown solid, (1.85 g, 97percent): ESI-LRMS m/e calcd for C7H5Cl2NO [M+] 190, found 191 [M+H'] |
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