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. : | 2993-07-9 | MDL No. : | MFCD00278787 |
Formula : | C6H4F4N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PEMNTZYICNLRSQ-UHFFFAOYSA-N |
M.W : | 180.10 | Pubchem ID : | 2773957 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 35.08 |
TPSA : | 52.04 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.72 cm/s |
Log Po/w (iLOGP) : | 1.1 |
Log Po/w (XLOGP3) : | 0.96 |
Log Po/w (WLOGP) : | 3.1 |
Log Po/w (MLOGP) : | 2.55 |
Log Po/w (SILICOS-IT) : | 2.15 |
Consensus Log Po/w : | 1.97 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.93 |
Solubility : | 2.11 mg/ml ; 0.0117 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.64 |
Solubility : | 4.12 mg/ml ; 0.0229 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.8 |
Solubility : | 0.288 mg/ml ; 0.0016 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.36 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | 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 |
---|---|---|
62% | Stage #1: With tin(ll) chloride In ethanol for 0.5 h; Heating / reflux Stage #2: With potassium carbonate In ethanol at 20℃; |
A mixture of 2,3,4,5-tetrafluoro-6- nitro-phenylamine (9.72 g, 46.26 mmol) and tin (II) dihydrate (52.00 g, 231.30 mmol) in ethanol (100 mL) was heated to reflux under nitrogen atmosphere for 30 min. After mixture was cooled down to room temperature, it was poured into a K2C03 solution. The solution was extracted with ethyl acetate. The combined organic layer was dried over magnesium sulfate. Solvent was removed under reduced pressure and the residue was crystallized in hexane to give a white solid (5.20 g, 62percent). 1H (300 MHz, CDZCl2) (at) 3.12 (s, 4H). 13C NMR (75 MHz, CD2C12):139.55,136.30,133.02,120.71, 100.12. HRMS EI: m/z calcd for C6H4F4N2 180.0311 Found 180.0318. |
[ 168966-54-9 ]
3,4,5-Trifluorobenzene-1,2-diamine
Similarity: 1.00
[ 153505-39-6 ]
3,4-Difluorobenzene-1,2-diamine
Similarity: 0.93
[ 2369-29-1 ]
3,5-Difluorobenzene-1,2-diamine
Similarity: 0.90
[ 168966-54-9 ]
3,4,5-Trifluorobenzene-1,2-diamine
Similarity: 1.00
[ 153505-39-6 ]
3,4-Difluorobenzene-1,2-diamine
Similarity: 0.93
[ 2369-29-1 ]
3,5-Difluorobenzene-1,2-diamine
Similarity: 0.90
[ 168966-54-9 ]
3,4,5-Trifluorobenzene-1,2-diamine
Similarity: 1.00
[ 153505-39-6 ]
3,4-Difluorobenzene-1,2-diamine
Similarity: 0.93
[ 2369-29-1 ]
3,5-Difluorobenzene-1,2-diamine
Similarity: 0.90