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[ CAS No. 6397-33-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6397-33-7
Chemical Structure| 6397-33-7
Structure of 6397-33-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6397-33-7 ]

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Product Details of [ 6397-33-7 ]

CAS No. :6397-33-7 MDL No. :MFCD08691961
Formula : C9H13NS Boiling Point : -
Linear Structure Formula :- InChI Key :BZPPEJDGWPFYAL-UHFFFAOYSA-N
M.W : 167.27 Pubchem ID :13852720
Synonyms :

Calculated chemistry of [ 6397-33-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.18
TPSA : 51.32 ?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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 2.0
Log Po/w (WLOGP) : 2.78
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 2.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.653 mg/ml ; 0.0039 mol/l
Class : Soluble
Log S (Ali) : -2.7
Solubility : 0.33 mg/ml ; 0.00198 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.182 mg/ml ; 0.00109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 6397-33-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6397-33-7 ]

* 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 [ 6397-33-7 ]

[ 6397-33-7 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 6397-33-7 ]
  • [ 137-07-5 ]
  • 2
  • [ 6397-33-7 ]
  • [ 106-95-6 ]
  • [ 102968-92-3 ]
  • 3
  • [ 1551-21-9 ]
  • [ 622-37-7 ]
  • [ 6397-33-7 ]
  • 5
  • [ 6397-33-7 ]
  • [ 13338-49-3 ]
  • 2'-isopropylthio-2-(anilinomethyl)imidazoline [ No CAS ]
  • 6
  • [ 75-30-9 ]
  • [ 137-07-5 ]
  • [ 6397-33-7 ]
YieldReaction ConditionsOperation in experiment
With potassium tert-butylate; In ethanol; at 0 - 20℃; for 4h;Inert atmosphere; 6. Preparation of 2- (isopropylthio) aniline (Compound 9) Under the protection of nitrogen, compound 2-amino-thiophenol (12.52 g, 0.1 mol), 2-iodopropane (18.71 g, 0.11 mol) and ethanol (130 mL) was successively added to a flask. Under stirring, potassium tert-butoxide (14.61 g, 0.13 mol) was slowly added under 0 C. The reaction was warmed to room temperature and conducted for 4 hours, and the reaction was monitored as being substantially completed by HPLC. The reaction mixture was filtered through Celite, the filter cake was washed with ethanol and the combined filtrate was concentrated in vacuo by rotary evaporator. The residue was dissolved in ethyl acetate (200mL), washed with water and brine successively. It was dried over anhydrous sodium sulfate, filtered and concentrated by a rotary evaporator under vacuo to give a crude product. The crude product was purified by silica gel column chromatography to give the desired product as yellowish oil. MS Calcd.: 167; MS Found: 168(M+H) +.
  • 7
  • [ 6397-33-7 ]
  • [ 862699-08-9 ]
  • 8
  • [ 868961-34-6 ]
  • [ 6397-33-7 ]
  • [ 951695-89-9 ]
  • 9
  • 2-((2,6-diisopropylphenyl)amino)-2-oxoacetyl chloride [ No CAS ]
  • [ 6397-33-7 ]
  • [ 951695-92-4 ]
  • 10
  • [ 6397-33-7 ]
  • [ 862699-09-0 ]
  • 11
  • [ 6397-33-7 ]
  • 2-(1-iodo-1-methylethylsulfonyl)-biphenyl [ No CAS ]
  • 12
  • [ 6397-33-7 ]
  • [ 862699-12-5 ]
  • 13
  • [ 6397-33-7 ]
  • [ 862699-10-3 ]
  • 14
  • [ 6397-33-7 ]
  • [ 179104-32-6 ]
YieldReaction ConditionsOperation in experiment
99% Only 0.2% of 2-aminophenylisopropylsulfane (formed by dehalogenation) was found as an impurity. Pure, colorless 2-amino-6-chlorophenyl-isopropylsulfane with a content of more than 99% was obtained by distillation at a boiling point of 144 C. at 11 mbar.
  • 15
  • copper(II) chloride dihydrate [ No CAS ]
  • [ 6397-33-7 ]
  • [ 80383-33-1 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; sulfur dioxide; ammonia; In tetrahydrofuran; water; acetic acid; EXAMPLE 2 2-(1-Methylethylthio)benzenesulfonamide To a solution of 2-(1-methylethylthio)benzenamine (200 g, 1.20 mol) in a mixture of concentrated hydrochloric acid (420 ml) and glacial acetic acid (120 ml) was added a solution of sodium nitrile (91.2 g, 1.32 mol) in water (180 ml) at -5 to 0. The solution was stirred at 0 for 1/2 hour and then poured, in several portions, into a mixture of cupric chloride dihydrate (24 g) and liquid sulfur dioxide (370 ml, 8.28 mol), in glacial acetic acid (1200 ml) at 0. The resulting solution was stirred at 0 for one hour and then allowed to warm to room temperature. After several hours, ether (1000 ml) was added, and the reaction mixture was stirred overnight and then poured into ice-water. The resulting oil was extracted into dichloromethane. The organic extracts were washed with water and 5% aqueous sodium bicarbonate (until neutral), dried (MgSO4) and concentrated in vacuo to give an oil. The crude sulfonyl chloride was dissolved in dry THF (2000 ml) and treated with anhydrous liquid ammonia (50 ml, 2.3 mol) at 0. The solution was stirred at 0 for one hour, allowed to warm to room temperature, and stirred an additional 2.5 hours. The reaction mixture was concentrated in vacuo, and the residue was diluted with water (1000 ml) and extracted with dichloromethane. The extracts were washed with water, dried (MgSO4) and concentrated to yield the crude product. The oil was dissolved in hot (60) hexane/n-butyl chloride (5/2). Upon cooling, 2-(1-methylethylthio)benzenesulfonamide settled out as a dark oil. NMR (CDCl3)delta: 1.30 (d, --CH3); 3.60 (hept. --CH--); 5.75 (broad s, --NH2); 7.0-8.2 (m, Ar--H). IR (Nujol): 3200-3300 doublet); 1300 and 1150 cm-1.
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[ 6397-33-7 ]

Chemical Structure| 861343-73-9

A514494[ 861343-73-9 ]

2-(Isopropylthio)aniline hydrochloride

Reason: Free-salt

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