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[ CAS No. 69951-02-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 69951-02-6
Chemical Structure| 69951-02-6
Structure of 69951-02-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 69951-02-6 ]

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Product Details of [ 69951-02-6 ]

CAS No. :69951-02-6 MDL No. :MFCD01313703
Formula : C7H7ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HVPVUAIKGOKEEE-UHFFFAOYSA-N
M.W : 186.60 Pubchem ID :2733460
Synonyms :

Calculated chemistry of [ 69951-02-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.64
TPSA : 71.84 ?2

Pharmacokinetics

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) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 0.06
Consensus Log Po/w : 1.38

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.47 mg/ml ; 0.00252 mol/l
Class : Soluble
Log S (Ali) : -3.2
Solubility : 0.118 mg/ml ; 0.000635 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.42
Solubility : 0.703 mg/ml ; 0.00377 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 69951-02-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 69951-02-6 ]

* 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.

  • Downstream synthetic route of [ 69951-02-6 ]

[ 69951-02-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 69951-02-6 ]
  • [ 16582-38-0 ]
YieldReaction ConditionsOperation in experiment
90% 2-Chloro-4-nitro-6-methylaniline (55.0 g, 0.295 mol) and ethanol (500 ml) were mixed in a 2 litter four-neck flask. A conc. Sulfuric acid (120 ml) was added dropwise to the reaction mixture at a temperature being lower than room temperature. The reaction mixture was maintained at a temperature of 5 to 10 ° C. and an aqueous solution of sodium nitrite (26.44 g, 0.381 mol/40 ml) was added dropwise thereto over a period of 40 minutes. The reaction mixture was then stirred at room temperature. It was observed that the temperature elevated up to 45 ° C. by way of the reaction heat and then decreases down to lower than 40 ° C. and then the reaction mixture was stirred at a temperature of 40 to 45 ° C. until no foaming. The product mixture was cooled to room temperature and poured into 2500 ml of iced water to obtain precipitates. They were filtered and dried at a reduced pressure to obtain 45.95 g of a yellow solid (production yield 90%). 1H-NMR, 500 MHz, in CDCl3 (delta) 8.03 (bs, 1H), 7.94 (bs, 1H), 7.50 (bs, 1H), 2.46 (s, 3H)
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