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CAS No. : | 870606-29-4 | MDL No. : | MFCD08690116 |
Formula : | C7H7ClIN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HQLVDQVRDDXAPF-UHFFFAOYSA-N |
M.W : | 267.50 | Pubchem ID : | 24729207 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 53.54 |
TPSA : | 26.02 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.89 cm/s |
Log Po/w (iLOGP) : | 2.09 |
Log Po/w (XLOGP3) : | 2.88 |
Log Po/w (WLOGP) : | 2.84 |
Log Po/w (MLOGP) : | 3.3 |
Log Po/w (SILICOS-IT) : | 3.17 |
Consensus Log Po/w : | 2.86 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.76 |
Solubility : | 0.0468 mg/ml ; 0.000175 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.09 |
Solubility : | 0.219 mg/ml ; 0.00082 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.99 |
Solubility : | 0.0272 mg/ml ; 0.000102 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.83 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-H315-H319-H335 | 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 |
---|---|---|
67% | Stage #1: at 20℃; for 1 h; Stage #2: With sodium hydroxide In diethyl ether; water at 0℃; |
A mixture of 5-chloro-l-iodo-2-methyl-3-nitrobenzene (3.0 g, 10.1 mmol) and tin(II) chloride dihydrate (9.1 g, 40.4 mmol) in acetic acid (10 mL) was stirred for 1 h at room temperature, and was then diluted with ether. The mixture was cooled to 0 °C and 50percent aqueous sodium hydroxide was added slowly. A clumpy white solid formed, and was removed by filtration. The filtrate was concentrated and the residue purified by column chromatography on silica (hexane: ethyl acetate 4: 1) to provide 5-chloro-3-iodo-2- methylaniline (1.81 g, 67percent yield) as a pale yellow solid. 1H NMR (400 MHz, CDCl3) No. 7.25 (d, 1H), 6.64 (d, 1H), 3.78 (br s, 2H), 2.28 (s, 3H). |
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5-Chloro-2-iodo-3-methylaniline
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