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[ CAS No. 6310-21-0 ] {[proInfo.proName]}

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Chemical Structure| 6310-21-0
Chemical Structure| 6310-21-0
Structure of 6310-21-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6310-21-0 ]

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Product Details of [ 6310-21-0 ]

CAS No. :6310-21-0 MDL No. :MFCD00130023
Formula : C10H15N Boiling Point : -
Linear Structure Formula :C6H4NH2C(CH3)3 InChI Key :AEIOZWYBDBVCGW-UHFFFAOYSA-N
M.W : 149.23 Pubchem ID :80574
Synonyms :

Calculated chemistry of [ 6310-21-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.12
TPSA : 26.02 ?2

Pharmacokinetics

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) : -5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.98
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 2.53

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.156 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.0964 mg/ml ; 0.000646 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.0881 mg/ml ; 0.00059 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 6310-21-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6310-21-0 ]

* 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 [ 6310-21-0 ]

[ 6310-21-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 6310-21-0 ]
  • [ 62171-59-9 ]
YieldReaction ConditionsOperation in experiment
59% 2-t-Butylaniline (13.35 g, 89.4 mmol) was diazotized in sulfuric acid (25% w/w, 110 mL) with sodium nitrite (9.34 g) in water (18 mL) at -20 C. The diazonium salt was transferred to a solution of potassium iodide (67 g) in water 20 mL, and after 18 hours, a solution of sodium hydroxide (25 g) in water (100 mL) was added. The mixture was extracted with hexanes, hexane extracts passed through a column of silica gel, and concentrated. The product was obtained as a liquid, 13.77 g (59%). Mass spec: m/z 260 (M+). 1H NMR (CDCl3) δ ppm: 1.53 (s, 9H), 6.82 (td, 1H, 1.68 and 7.68 Hz), 7.27 (td, 1H, 1.4 and 7.32 Hz), 7.43 (dd, 1H, 1.64 and 8.0 Hz), 7.99 (dd, 1.4 and 7.8 Hz).
45% With toluene-4-sulfonic acid; potassium iodide; sodium nitrite; In water; tert-butyl alcohol; at -3 - 20℃; for 17.5h; 28.7g (151mmol) of p-toluenesulfonic acid monohydrate were dissolved in 75ml of tert- butanol.5.0g (33.5mmol) of 2-(tert-butyl)aniline were added, and the final white suspension was cooled to -3C. A solution of 6.93g (101mmol) of sodium nitrite and 20.86g (126mmol) of potassium iodide in 30ml of water was added within 30 minutes. It was warmed up to room temperature and stirred for 17 hours.27.4g (174mmol) of sodium sulfurothioate were dissolved in 100ml of water and added to the reaction mixture.11.26g (134mmol) of sodium bicarbonate were dissolved in 100ml of water and added, then the mixture was stirred for 30 minutes. The reaction mixture was diluted with 200ml of cyclohexane, the phases were separated and the water phase was extracted with cyclohexane. The combined organic phases were washed with water and brine, dried over magnesium sulfate, filtered and concentrated under vacuum. The crude product was purified by column chromatography (heptane/ethyl acetate) to give 5.36g (45% yield) of Intermediate 47-1. 1H NMR (400 MHz, Methylene Chloride-d2) d 8.00 (dd, J = 7.8, 1.5 Hz, 1H), 7.46 (dd, J = 8.0, 1.7 Hz, 1H), 7.36- 7.23 (m, 1H), 6.89- 6.78 (m, 1H), 1.54 (s, 9H).
  • 2
  • [ 253185-03-4 ]
  • [ 5369-19-7 ]
  • [ 769-92-6 ]
  • [ 6310-21-0 ]
  • 3
  • [ 6310-21-0 ]
  • [ 171178-50-0 ]
  • [ 453563-09-2 ]
YieldReaction ConditionsOperation in experiment
With EDAC; benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine; In dichloromethane; EXAMPLE 154 Step A-Preparation of N-(4-tert-butyl-phenyl)-2,6-difluoro-nicotinamide A solution of <strong>[171178-50-0]2,6-difluoropyridine-3-carboxylic acid</strong> (3.2 g, 20 mmol), t-butylaniline (3.0 g, 20 mmol), HOBt (2.6 g, 20 mmol), EDAC (8 g, 40 mmol), and DIEA (8 mL) in CH2Cl2 (80 mL) was stirred at RT for 1 h. The mixture was washed with aq. NaHCO3 and brine. The organic solution was dried over Na2SO4 and concentrated in vacuo. The residue was purified via flash chromatography on silica (Hex:EtOAc=4:1) to give a light yellow flaky crystal as desired product.
With EDAC; benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine; In dichloromethane; Step A-Preparation of N-(4-tert-butyl-phenyl)-2,6-difluoro-nicotinamide A solution of <strong>[171178-50-0]2,6-difluoropyridine-3-carboxylic acid</strong> (3.2 g, 20 mmol), t-butylaniline (3.0 g, 20 mmol), HOBt (2.6 g, 20 mmol), EDAC (8 g, 40 mmol), and DIEA (8 mL) in CH2Cl2 (80 mL) was stirred at RT for 1 h. The mixture was washed with aq. NaHCO3 and brine. The organic solution was dried over Na2SO4 and concentrated in vacuo The residue was purified via flash chromatography on silica (Hex:EtOAc=4:1) to give a light yellow flaky crystal as desired product.
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 1h; Step A-Preparation of N-(4-tert-butyl-phenyl)-2,6-difluoro-nicotinamide A solution of <strong>[171178-50-0]2,6-difluoropyridine-3-carboxylic acid</strong> (3.2 g, 20 mmol), t-butylaniline (3.0 g, 20 mmol), HOBt (2.6 g, 20 mmol), EDAC (8 g, 40 mmol), and DIEA (8 mL) in CH2Cl2 (80 mL) was stirred at RT for 1 h.The mixture was washed with aq. NaHCO3 and brine.The organic solution was dried over Na2SO4 and concentrated in vacuo. The residue was purified via flash chromatography on silica (Hex:EtOAc=4:1) to give a light yellow flaky crystal as desired product.
  • 4
  • [ 6310-21-0 ]
  • [ 21367-80-6 ]
  • [ 62171-59-9 ]
  • 5
  • [ 5926-51-2 ]
  • [ 6310-21-0 ]
  • 3-bromo-1-(2-tert-butylphenyl)-1H-pyrrole-2,5-dione [ No CAS ]
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